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Showing NP-Card for 1-(4-methyl-1h-pyrrol-3-yl)ethanone (NP0216377)

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Record Information
Version2.0
Created at2022-09-05 16:18:40 UTC
Updated at2022-09-05 16:18:40 UTC
NP-MRD IDNP0216377
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(4-methyl-1h-pyrrol-3-yl)ethanone
Description1-(4-Methyl-1H-pyrrol-3-yl)ethan-1-one belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 1-(4-methyl-1h-pyrrol-3-yl)ethanone is found in Penicillium citreonigrum. 1-(4-Methyl-1H-pyrrol-3-yl)ethan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0216377 (1-(4-methyl-1h-pyrrol-3-yl)ethanone)


  Mrv1533004251503092D          

  9  9  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0216377 (1-(4-methyl-1h-pyrrol-3-yl)ethanone)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.6915   -0.2950    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -0.7985    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -2.0277    0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    0.1463    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    1.5227   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193    2.0264   -0.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    1.0231   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.1556   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -1.5355   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    0.8015    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445   -0.8543    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -0.5004   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    2.0804   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121    3.0489   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949    1.0751   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -1.4396    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -1.9301   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -2.1876    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
  9 17  1  0
  9 18  1  0
M  END
Download

3D SDF for NP0216377 (1-(4-methyl-1h-pyrrol-3-yl)ethanone)


  Mrv1533004251503092D          

  9  9  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216377

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=CNC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c1-5-3-8-4-7(5)6(2)9/h3-4,8H,1-2H3

> <INCHI_KEY>
CBTWAEGIWMBHTC-UHFFFAOYSA-N

> <FORMULA>
C7H9NO

> <MOLECULAR_WEIGHT>
123.155

> <EXACT_MASS>
123.068413914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.32487599910273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-methyl-1H-pyrrol-3-yl)ethan-1-one

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.1241988366666664

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.62394986171998

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.600088828670636

> <JCHEM_PKA_STRONGEST_BASIC>
-7.497770278970295

> <JCHEM_POLAR_SURFACE_AREA>
32.86

> <JCHEM_REFRACTIVITY>
36.260799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-methyl-1H-pyrrol-3-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0216377 (1-(4-methyl-1h-pyrrol-3-yl)ethanone)

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PDB for NP0216377 (1-(4-methyl-1h-pyrrol-3-yl)ethanone)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0216377 (1-(4-methyl-1h-pyrrol-3-yl)ethanone)
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SMILES for NP0216377 (1-(4-methyl-1h-pyrrol-3-yl)ethanone)
CC(=O)C1=CNC=C1C
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INCHI for NP0216377 (1-(4-methyl-1h-pyrrol-3-yl)ethanone)
InChI=1S/C7H9NO/c1-5-3-8-4-7(5)6(2)9/h3-4,8H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H9NO
Average Mass123.1550 Da
Monoisotopic Mass123.06841 Da
IUPAC Name1-(4-methyl-1H-pyrrol-3-yl)ethan-1-one
Traditional Name1-(4-methyl-1H-pyrrol-3-yl)ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CNC=C1C
InChI Identifier
InChI=1S/C7H9NO/c1-5-3-8-4-7(5)6(2)9/h3-4,8H,1-2H3
InChI KeyCBTWAEGIWMBHTC-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 Origin
Species NameSourceReference
Penicillium citreonigrumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl alkyl ketones  
Alternative Parents
Substituents
  • Aryl alkyl ketone
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Pyrrole
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.15ALOGPS
logP1.12ChemAxon
logS0.05ALOGPS
pKa (Strongest Acidic)15.6ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.86 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.26 m³·mol⁻¹ChemAxon
Polarizability13.32 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]