2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carbaldehyde

• ChemBase ID: 183477
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(=O)n(cc(c2c1cccc2)C=O)C
• Canonical SMILES: O=Cc1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C11H9NO2/c1-12-6-8(7-13)9-4-2-3-5-10(9)11(12)14/h2-7H,1H3
• InChIKey: XONAHZFJTGHACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carbaldehyde
• IUPAC Traditional name: 2-methyl-1-oxoisoquinoline-4-carbaldehyde

Database IDs

• PubChem SID: 164239387
• PubChem CID: 928358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.88037676
• LogD (pH = 7.4): 0.88037676
• Log P: 0.88037676
• Molar Refractivity: 53.4063 cm^3
• Polarizability: 19.695562 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds