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

• ChemBase ID: 802977
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1c(cc2OCC(=O)Cc2c1)[N+](=O)[O-]
• Canonical SMILES: O=C1COc2c(C1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO4/c11-8-3-6-1-2-7(10(12)13)4-9(6)14-5-8/h1-2,4H,3,5H2
• InChIKey: JXPVXYBZSVHUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-3,4-dihydro-2H-1-benzopyran-3-one
• IUPAC Traditional name: 7-nitro-2,4-dihydro-1-benzopyran-3-one
• Synonyms: 7-NITRO-2H-CHROMEN-3(4H)-ONE

Database IDs

• CAS Number: 944899-63-2

CALCULATED PROPERTIES

• Acid pKa: 12.063951
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4242615
• LogD (pH = 7.4): 1.4242522
• Log P: 1.4242616
• Molar Refractivity: 47.1413 cm^3
• Polarizability: 17.826681 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%