1,2-dimethyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one

• ChemBase ID: 286486
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c12n(c(cc1cc[nH]c2=O)C)C
• Canonical SMILES: Cn1c(C)cc2c1c(=O)[nH]cc2
• InChI: InChI=1S/C9H10N2O/c1-6-5-7-3-4-10-9(12)8(7)11(6)2/h3-5H,1-2H3,(H,10,12)
• InChIKey: FNJBVDBVANKVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
• IUPAC Traditional name: 1,2-dimethyl-6H-pyrrolo[2,3-c]pyridin-7-one
• Synonyms: 1,2-dimethyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one

Database IDs

• MDL Number: MFCD21602817
• PubChem SID: 180672017
• PubChem CID: 71925303

CALCULATED PROPERTIES

• Acid pKa: 12.639206
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7473523
• LogD (pH = 7.4): 0.74735016
• Log P: 0.74735236
• Molar Refractivity: 48.1185 cm^3
• Polarizability: 17.183735 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.616

Product Information

• Purity: 95%