1,5-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 265491
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(n(c(cc1)C)C)C(=O)N
• Canonical SMILES: Cn1c(ccc1C)C(=O)N
• InChI: InChI=1S/C7H10N2O/c1-5-3-4-6(7(8)10)9(5)2/h3-4H,1-2H3,(H2,8,10)
• InChIKey: ANOUHTITMWZCEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 1,5-dimethylpyrrole-2-carboxamide
• Synonyms: 1,5-dimethyl-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD12923555
• PubChem SID: 164321401
• PubChem CID: 10820592

CALCULATED PROPERTIES

• Acid pKa: 15.554447
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.24700865
• LogD (pH = 7.4): 0.24700874
• Log P: 0.24700874
• Molar Refractivity: 39.8191 cm^3
• Polarizability: 14.406843 Å^3
• Polar Surface Area: 48.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.81

Product Information

• Purity: 95%