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Showing NP-Card for 3-Methylpyrrole (NP0083780)

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Record Information
Version1.0
Created at2022-04-29 04:43:11 UTC
Updated at2022-04-29 04:43:11 UTC
NP-MRD IDNP0083780
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methylpyrrole
Description5-Methylpyrrole belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. 3-Methylpyrrole is found in Coffea arabica . 5-Methylpyrrole is an extremely weak acidic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083780 (3-Methylpyrrole)


  Mrv0541 05031422362D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    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
    0.1553   -0.1553    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
    0.5678    1.1143    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
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for NP0083780 (3-Methylpyrrole)

     RDKit          3D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.9281   -0.0739    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -0.0127    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    1.1057   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.7137   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -0.6221    0.0619 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -1.0751    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -0.9922    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -0.0552   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    0.8464    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.1044   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    1.3952   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -1.2148    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -2.1194    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  6 13  1  0
  5 12  1  0
  4 11  1  0
  3 10  1  0
M  END
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3D SDF for NP0083780 (3-Methylpyrrole)


  Mrv0541 05031422362D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    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
    0.1553   -0.1553    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
    0.5678    1.1143    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
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3

> <INCHI_KEY>
FEKWWZCCJDUWLY-UHFFFAOYSA-N

> <FORMULA>
C5H7N

> <MOLECULAR_WEIGHT>
81.1158

> <EXACT_MASS>
81.057849229

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.266695567781142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-1H-pyrrole

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.566551318

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.083703114987447

> <JCHEM_POLAR_SURFACE_AREA>
15.79

> <JCHEM_REFRACTIVITY>
25.858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylpyrrole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0083780 (3-Methylpyrrole)

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PDB for NP0083780 (3-Methylpyrrole)
HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    5    6                                                       
CONECT    5    1    2    4                                                  
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0083780 (3-Methylpyrrole)
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SMILES for NP0083780 (3-Methylpyrrole)
CC1=CNC=C1
Download
INCHI for NP0083780 (3-Methylpyrrole)
InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H7N
Average Mass81.1158 Da
Monoisotopic Mass81.05785 Da
IUPAC Name3-methyl-1H-pyrrole
Traditional Name3-methylpyrrole
CAS Registry NumberNot Available
SMILES
CC1=CNC=C1
InChI Identifier
InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
InChI KeyFEKWWZCCJDUWLY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coffea arabica L.Plant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrroles  
Sub ClassSubstituted pyrroles  
Direct ParentSubstituted pyrroles  
Alternative Parents
Substituents
  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • 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
logP1.11ALOGPS
logP1.57ChemAxon
logS0.53ALOGPS
pKa (Strongest Acidic)18.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.86 m³·mol⁻¹ChemAxon
Polarizability9.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0062038  
DrugBank IDDB01932  
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 Compound12023  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available