7-isocyanato-3-phenyl-2H-chromen-2-one

• ChemBase ID: 180165
• Molecular Formular: C16H9NO3
• Molecular Mass: 263.24756
• Monoisotopic Mass: 263.05824315
• SMILES: c1(=O)c(cc2c(o1)cc(N=C=O)cc2)c1ccccc1
• Canonical SMILES: O=C=Nc1ccc2c(c1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C16H9NO3/c18-10-17-13-7-6-12-8-14(11-4-2-1-3-5-11)16(19)20-15(12)9-13/h1-9H
• InChIKey: UKLNSYRWDXRTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-isocyanato-3-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-isocyanato-3-phenylchromen-2-one
• Synonyms: 2H-1-Benzopyran-2-one, 7-isocyanato-3-phenyl

Database IDs

• CAS Number: 55936-32-8
• PubChem SID: 164236075
• PubChem CID: 21896372

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.361003
• LogD (pH = 7.4): 3.3610032
• Log P: 3.3610032
• Molar Refractivity: 75.0727 cm^3
• Polarizability: 27.661572 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true