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

• ChemBase ID: 285083
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(C(=O)N(C)C)[nH]c(cc1)C=O
• Canonical SMILES: O=Cc1ccc([nH]1)C(=O)N(C)C
• InChI: InChI=1S/C8H10N2O2/c1-10(2)8(12)7-4-3-6(5-11)9-7/h3-5,9H,1-2H3
• InChIKey: HMVYFIUNQVSJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196686
• PubChem SID: 180670614
• PubChem CID: 73994657

CALCULATED PROPERTIES

• Acid pKa: 10.181624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09638103
• LogD (pH = 7.4): -0.09700254
• Log P: -0.09637305
• Molar Refractivity: 46.0276 cm^3
• Polarizability: 16.493147 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -0.713

Product Information

• Purity: 95%