1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridin-7-one

• ChemBase ID: 274004
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c12n(ccc2CCNC1=O)C
• Canonical SMILES: O=C1NCCc2c1n(C)cc2
• InChI: InChI=1S/C8H10N2O/c1-10-5-3-6-2-4-9-8(11)7(6)10/h3,5H,2,4H2,1H3,(H,9,11)
• InChIKey: LMPBEJNRWDIXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
• IUPAC Traditional name: 1-methyl-4H,5H,6H-pyrrolo[2,3-c]pyridin-7-one
• Synonyms: 1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridin-7-one

Database IDs

• MDL Number: MFCD18785600
• PubChem SID: 164329914
• PubChem CID: 52908351

CALCULATED PROPERTIES

• Acid pKa: 15.517437
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3110119
• LogD (pH = 7.4): 0.31101197
• Log P: 0.31101197
• Molar Refractivity: 42.8757 cm^3
• Polarizability: 15.595782 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.348

Product Information

• Purity: 95%