N-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)acetamide

• ChemBase ID: 308398
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: n1(c(c(cc1C)C=O)C)NC(=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)NC(=O)C)C
• InChI: InChI=1S/C9H12N2O2/c1-6-4-9(5-12)7(2)11(6)10-8(3)13/h4-5H,1-3H3,(H,10,13)
• InChIKey: MSFJUGZYTYMJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)acetamide
• IUPAC Traditional name: N-(3-formyl-2,5-dimethylpyrrol-1-yl)acetamide
• Synonyms: N-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)acetamide

Database IDs

• CAS Number: 932186-53-3
• MDL Number: MFCD09675014

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.09381777
• LogD (pH = 7.4): -0.093818
• Log P: -0.09381776
• Molar Refractivity: 51.9768 cm^3
• Polarizability: 18.370396 Å^3
• Polar Surface Area: 51.1 Å^2
• H Acceptors: 2
• H Donor: 1