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Showing NP-Card for cyclohexyl isocyanide (NP0178740)

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Record Information
Version1.0
Created at2022-09-03 16:47:26 UTC
Updated at2022-09-03 16:47:26 UTC
NP-MRD IDNP0178740
Secondary Accession NumbersNone
Natural Product Identification
Common Namecyclohexyl isocyanide
DescriptionNot Available
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0178740 (cyclohexyl isocyanide)


  Mrv0541 05041402172D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  3  0  0  0  0
  8  7  1  0  0  0  0
M  CHG  2   1  -1   8   1
M  END
Download

3D MOL for NP0178740 (cyclohexyl isocyanide)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.4395   -0.0554    0.8762 C   0  0  0  0  0  3  0  0  0  0  0  0
    2.4333   -0.1395    0.3133 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1797   -0.2498   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -1.2243    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -1.1354    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    0.2928    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    1.1470   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    1.1366   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -0.6377   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -0.9791    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -2.2328    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -1.2530   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -1.8852    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.6528    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378    0.4091    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    0.6840   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    2.1720   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    1.7765   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.5214    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
M  CHG  2   1  -1   2   1
M  END
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3D SDF for NP0178740 (cyclohexyl isocyanide)


  Mrv0541 05041402172D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  3  0  0  0  0
  8  7  1  0  0  0  0
M  CHG  2   1  -1   8   1
M  END
> <DATABASE_ID>
NP0178740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[C-]#[N+]C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2

> <INCHI_KEY>
XYZMOVWWVXBHDP-UHFFFAOYSA-N

> <FORMULA>
C7H11N

> <MOLECULAR_WEIGHT>
109.1689

> <EXACT_MASS>
109.089149357

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.025761518175516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isocyanocyclohexane

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
-0.1591384715426122

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.160283408405487

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
42.525800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexyl isocyanide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0178740 (cyclohexyl isocyanide)

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PDB for NP0178740 (cyclohexyl isocyanide)
HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C-1
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6    8                                                  
CONECT    8    1    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0178740 (cyclohexyl isocyanide)
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SMILES for NP0178740 (cyclohexyl isocyanide)
[C-]#[N+]C1CCCCC1
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INCHI for NP0178740 (cyclohexyl isocyanide)
InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2
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Synonyms
ValueSource
CyclohexaneisonitrileChEBI
N-CyclohexylisocyanideChEBI
IsocyanocyclohexaneMeSH
Chemical FormulaC7H11N
Average Mass109.1689 Da
Monoisotopic Mass109.08915 Da
IUPAC Nameisocyanocyclohexane
Traditional Namecyclohexyl isocyanide
CAS Registry NumberNot Available
SMILES
[C-]#[N+]C1CCCCC1
InChI Identifier
InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2
InChI KeyXYZMOVWWVXBHDP-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 organic isocyanides. These are organic compounds containing the isomer HN+#C- of hydrocyanic acid, HC#N, or its hydrocarbyl derivatives RNC (RN+#C-).
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassOrganic isocyanides  
Direct ParentOrganic isocyanides  
Alternative Parents
Substituents
  • Organic isocyanide
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
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
logP3.02ALOGPS
logP-0.16ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)16.16ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area4.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.53 m³·mol⁻¹ChemAxon
Polarizability13.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC11520  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79129  
PDB IDNot Available
ChEBI ID17966  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]