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Showing NP-Card for Ethyl p-nitrobenzyl carbonate (NP0138897)

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Record Information
Version2.0
Created at2022-06-29 19:22:13 UTC
Updated at2022-06-29 19:22:13 UTC
NP-MRD IDNP0138897
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl p-nitrobenzyl carbonate
DescriptionEthyl p-nitrobenzyl carbonate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Based on a literature review very few articles have been published on Ethyl p-nitrobenzyl carbonate.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138897 (Ethyl p-nitrobenzyl carbonate)


  Mrv1652306292221222D          

 16 16  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
Download

3D MOL for NP0138897 (Ethyl p-nitrobenzyl carbonate)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
    5.1891   -1.8785    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -0.7455    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640   -0.8479    0.2456 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    0.1697    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.1540    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    0.1409    0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    1.1681    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    0.9009    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490   -0.2247   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964   -0.5352   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.3054   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498    0.0149   -1.5696 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4970   -1.0186   -2.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4127    0.8401   -1.3580 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8632    1.4430   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    1.7433    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268   -1.8499    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -2.8507    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -1.7863   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316    0.2159    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -0.5922    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -1.6519   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    2.0912    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993    1.3773    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.8983   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -1.4221   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    2.0993   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    2.6381    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 15  1  0
 15 16  2  0
 11 12  1  0
 12 14  1  0
 12 13  2  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 15 27  1  0
 16 28  1  0
M  CHG  2  12   1  14  -1
M  END
Download

3D SDF for NP0138897 (Ethyl p-nitrobenzyl carbonate)


  Mrv1652306292221222D          

 16 16  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_ID>
NP0138897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCNC(=O)OCC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O4/c1-2-11-10(13)16-7-8-3-5-9(6-4-8)12(14)15/h3-6H,2,7H2,1H3,(H,11,13)

> <INCHI_KEY>
NSBVDAMBDUXZAS-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O4

> <MOLECULAR_WEIGHT>
224.216

> <EXACT_MASS>
224.079706874

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.14026836368093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-nitrophenyl)methyl N-ethylcarbamate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.833944135

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.916177261592996

> <JCHEM_PKA_STRONGEST_BASIC>
-8.6506031556335

> <JCHEM_POLAR_SURFACE_AREA>
81.47

> <JCHEM_REFRACTIVITY>
56.66790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-nitrophenyl)methyl N-ethylcarbamate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0138897 (Ethyl p-nitrobenzyl carbonate)

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PDB for NP0138897 (Ethyl p-nitrobenzyl carbonate)
HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      14.670 -10.010   0.000  0.00  0.00           N+1
HETATM   15  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0138897 (Ethyl p-nitrobenzyl carbonate)
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SMILES for NP0138897 (Ethyl p-nitrobenzyl carbonate)
CCNC(=O)OCC1=CC=C(C=C1)[N+]([O-])=O
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INCHI for NP0138897 (Ethyl p-nitrobenzyl carbonate)
InChI=1S/C10H12N2O4/c1-2-11-10(13)16-7-8-3-5-9(6-4-8)12(14)15/h3-6H,2,7H2,1H3,(H,11,13)
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View in JSmol
Synonyms
ValueSource
Ethyl p-nitrobenzyl carbonic acidGenerator
Chemical FormulaC10H12N2O4
Average Mass224.2160 Da
Monoisotopic Mass224.07971 Da
IUPAC Name(4-nitrophenyl)methyl N-ethylcarbamate
Traditional Name(4-nitrophenyl)methyl N-ethylcarbamate
CAS Registry Number943409-69-6
SMILES
CCNC(=O)OCC1=CC=C(C=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C10H12N2O4/c1-2-11-10(13)16-7-8-3-5-9(6-4-8)12(14)15/h3-6H,2,7H2,1H3,(H,11,13)
InChI KeyNSBVDAMBDUXZAS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzyloxycarbonyls  
Direct ParentBenzyloxycarbonyls  
Alternative Parents
Substituents
  • Benzyloxycarbonyl
    • 

  • Nitrobenzene
    • 

  • Nitroaromatic compound
    • 

  • Carbamic acid ester
    • 

  • C-nitro compound
    • 

  • Organic nitro compound
    • 

  • Organic oxoazanium
    • 

  • Allyl-type 1,3-dipolar organic compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic salt
    • 

  • Organic cation
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.72ALOGPS
logP1.83ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)14.92ChemAxon
pKa (Strongest Basic)-8.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area81.47 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.67 m³·mol⁻¹ChemAxon
Polarizability22.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24761633  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27276367  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available