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

• ChemBase ID: 93001
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: O1c2ccc(cc2C(=O)CC1)[N+](=O)[O-]
• Canonical SMILES: O=C1CCOc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO4/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-2,5H,3-4H2
• InChIKey: KUAWMWVXZMQZLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-nitro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 2,3-Dihydro-6-nitro-4H-chromen-4-one; 6-Nitrochroman-4-one 98%; 6-NitrochroMan-4-one

Database IDs

• CAS Number: 68043-53-8
• MDL Number: MFCD04038185
• PubChem SID: 162079699
• PubChem CID: 5228831

CALCULATED PROPERTIES

• Acid pKa: 13.879172
• 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: 17.811432 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%