7-nitro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 180245
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: [N+](=O)(c1cc2c(C(=O)CCO2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)OCCC2=O
• InChI: InChI=1S/C9H7NO4/c11-8-3-4-14-9-5-6(10(12)13)1-2-7(8)9/h1-2,5H,3-4H2
• InChIKey: LSJDOYAXWWYHPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-nitro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7-Nitro-4-chromanone; 7-Nitrochroman-4-one

Database IDs

• CAS Number: 22528-79-6
• MDL Number: MFCD09744057
• PubChem SID: 164236155
• PubChem CID: 13349652

CALCULATED PROPERTIES

• Acid pKa: 13.884781
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.251548
• LogD (pH = 7.4): 1.2515479
• Log P: 1.251548
• Molar Refractivity: 47.3848 cm^3
• Polarizability: 17.812359 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%