6-methoxy-2H-chromen-2-one

• ChemBase ID: 92463
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: o1c2ccc(cc2ccc1=O)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C10H8O3/c1-12-8-3-4-9-7(6-8)2-5-10(11)13-9/h2-6H,1H3
• InChIKey: VKVCJIMMVPXDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 6-methoxychromen-2-one
• Synonyms: 6-Methoxycoumarin; 6-Methoxy-2H-chromen-2-one 97%

Database IDs

• CAS Number: 17372-53-1
• MDL Number: MFCD00016707
• PubChem SID: 162079161
• PubChem CID: 11240776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6256883
• LogD (pH = 7.4): 1.6256883
• Log P: 1.6256883
• Molar Refractivity: 48.0118 cm^3
• Polarizability: 18.220518 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true