1,5-dimethyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one

• ChemBase ID: 284457
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1(=O)c2c(cc([nH]1)C)ccn2C
• Canonical SMILES: Cc1cc2ccn(c2c(=O)[nH]1)C
• InChI: InChI=1S/C9H10N2O/c1-6-5-7-3-4-11(2)8(7)9(12)10-6/h3-5H,1-2H3,(H,10,12)
• InChIKey: BLBXUYONYDHBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
• IUPAC Traditional name: 1,5-dimethyl-6H-pyrrolo[2,3-c]pyridin-7-one
• Synonyms: 1,5-dimethyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one

Database IDs

• MDL Number: MFCD20502152
• PubChem SID: 180669988
• PubChem CID: 54595989

CALCULATED PROPERTIES

• Acid pKa: 12.323263
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7498637
• LogD (pH = 7.4): 0.74985915
• Log P: 0.74986374
• Molar Refractivity: 48.7879 cm^3
• Polarizability: 17.260424 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.616

Product Information

• Purity: 95%