4-acetyl-1-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 308945
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(cn(c(c1)C=O)C)C(=O)C
• Canonical SMILES: O=Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C8H9NO2/c1-6(11)7-3-8(5-10)9(2)4-7/h3-5H,1-2H3
• InChIKey: OWBXRSMVPDNIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-1-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4-acetyl-1-methylpyrrole-2-carbaldehyde
• Synonyms: 4-acetyl-1-methyl-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 75866-91-0
• MDL Number: MFCD02179578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46695697
• LogD (pH = 7.4): 0.46695697
• Log P: 0.46695697
• Molar Refractivity: 42.5778 cm^3
• Polarizability: 15.450279 Å^3
• Polar Surface Area: 39.07 Å^2