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

• ChemBase ID: 290170
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: O=C1Nc2c(C1)ccnc2OC
• Canonical SMILES: COc1nccc2c1NC(=O)C2
• InChI: InChI=1S/C8H8N2O2/c1-12-8-7-5(2-3-9-8)4-6(11)10-7/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: BVOVTTVDRGATMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1H,2H,3H-pyrrolo[2,3-c]pyridin-2-one
• IUPAC Traditional name: 7-methoxy-1H,3H-pyrrolo[2,3-c]pyridin-2-one
• Synonyms: 7-Methoxy-1H-pyrrolo[2,3-c]pyridin-2(3H)-one

Database IDs

• CAS Number: 1190317-80-6
• PubChem SID: 180675701
• PubChem CID: 66570660

CALCULATED PROPERTIES

• Acid pKa: 11.247539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2909095
• LogD (pH = 7.4): 0.2911021
• Log P: 0.291164
• Molar Refractivity: 44.2047 cm^3
• Polarizability: 16.137217 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%