3-acetyl-6-nitro-2H-chromen-2-one

• ChemBase ID: 88466
• Molecular Formular: C11H7NO5
• Molecular Mass: 233.17698
• Monoisotopic Mass: 233.03242233
• SMILES: o1c2ccc(cc2cc(c1=O)C(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)c1cc2cc(ccc2oc1=O)[N+](=O)[O-]
• InChI: InChI=1S/C11H7NO5/c1-6(13)9-5-7-4-8(12(15)16)2-3-10(7)17-11(9)14/h2-5H,1H3
• InChIKey: GRICKQQNBMVHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-nitro-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-6-nitrochromen-2-one
• Synonyms: 3-Acetyl-6-nitro-2H-chromen-2-one; 3-Acetyl-6-nitro-2-oxo-2H-chromene; 3-Acetyl-6-nitrocoumarin

Database IDs

• CAS Number: 53653-67-1
• PubChem SID: 162075414
• PubChem CID: 540544

CALCULATED PROPERTIES

• Acid pKa: 18.383326
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6402124
• LogD (pH = 7.4): 1.6402124
• Log P: 1.6402124
• Molar Refractivity: 58.4987 cm^3
• Polarizability: 21.428263 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful