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Showing NP-Card for 2,5-Dimethyl-1H-pyrrole (NP0337037)

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Record Information
Version2.0
Created at2024-09-11 08:59:46 UTC
Updated at2024-09-11 08:59:46 UTC
NP-MRD IDNP0337037
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,5-Dimethyl-1H-pyrrole
Description2,5-Dimethyl-1H-pyrrole, also known as 2,5-dimethylazole or pyrrole,2,5-dimethyl, 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. 2,5-Dimethyl-1H-pyrrole is an extremely weak acidic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337037 (2,5-Dimethyl-1H-pyrrole)


  Mrv0541 05061306502D          

  7  7  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
    0.9803   -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
    0.1553   -0.1553    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for NP0337037 (2,5-Dimethyl-1H-pyrrole)

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3D SDF for NP0337037 (2,5-Dimethyl-1H-pyrrole)

  Mrv0541 05061306502D          

  7  7  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
    0.9803   -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
    0.1553   -0.1553    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337037

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3

> <INCHI_KEY>
PAPNRQCYSFBWDI-UHFFFAOYSA-N

> <FORMULA>
C6H9N

> <MOLECULAR_WEIGHT>
95.1424

> <EXACT_MASS>
95.073499293

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.487486115543142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethyl-1H-pyrrole

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.4522525746666666

> <ALOGPS_LOGS>
0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.973703529000556

> <JCHEM_POLAR_SURFACE_AREA>
15.79

> <JCHEM_REFRACTIVITY>
31.116200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethylpyrrole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337037 (2,5-Dimethyl-1H-pyrrole)
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PDB for NP0337037 (2,5-Dimethyl-1H-pyrrole)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.615  -1.536   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  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    1    3    7                                                  
CONECT    6    2    4    7                                                  
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0337037 (2,5-Dimethyl-1H-pyrrole)
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SMILES for NP0337037 (2,5-Dimethyl-1H-pyrrole)
CC1=CC=C(C)N1
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INCHI for NP0337037 (2,5-Dimethyl-1H-pyrrole)
InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3
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Synonyms
ValueSource
2, 5-DimethylpyrroleHMDB
2,5-Dimethyl-pyrroleHMDB
2,5-DimethylazoleHMDB
2,5-DimethylpyrroleHMDB
Pyrrole, 2,5-dimethyl- (8ci)HMDB
Pyrrole,2,5-dimethylHMDB
Chemical FormulaC6H9N
Average Mass95.1424 Da
Monoisotopic Mass95.07350 Da
IUPAC Name2,5-dimethyl-1H-pyrrole
Traditional Name2,5-dimethylpyrrole
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C)N1
InChI Identifier
InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3
InChI KeyPAPNRQCYSFBWDI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP1.53ALOGPS
logP1.45ChemAxon
logS0.22ALOGPS
pKa (Strongest Acidic)17.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.12 m³·mol⁻¹ChemAxon
Polarizability11.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032973  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010960  
KNApSAcK IDNot Available
Chemspider ID11762  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12265  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available