5-nitro-2,3-dihydro-1H-inden-2-one

• ChemBase ID: 101844
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: [N+](=O)(c1cc2c(CC(=O)C2)cc1)[O-]
• Canonical SMILES: O=C1Cc2c(C1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO3/c11-9-4-6-1-2-8(10(12)13)3-7(6)5-9/h1-3H,4-5H2
• InChIKey: VSEBFWRYDORZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1H-inden-2-one
• IUPAC Traditional name: 5-nitro-1,3-dihydroinden-2-one
• Synonyms: 5-Nitro-1H-inden-2(3H)-one; 5-nitro-2-indanone

Database IDs

• CAS Number: 116530-60-0
• MDL Number: MFCD00598938
• PubChem SID: 162088551
• PubChem CID: 1502066

CALCULATED PROPERTIES

• Acid pKa: 13.005638
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7416978
• LogD (pH = 7.4): 1.7416967
• Log P: 1.7416978
• Molar Refractivity: 45.9011 cm^3
• Polarizability: 17.09337 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%