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

• ChemBase ID: 288819
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: O=C1Cc2c(c([N+](=O)[O-])ccc2)C1
• Canonical SMILES: O=C1Cc2c(C1)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO3/c11-7-4-6-2-1-3-9(10(12)13)8(6)5-7/h1-3H,4-5H2
• InChIKey: AZJBBXINNYUQEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2,3-dihydro-1H-inden-2-one
• IUPAC Traditional name: 4-nitro-1,3-dihydroinden-2-one
• Synonyms: 4-Nitro-1H-inden-2(3H)-one

Database IDs

• CAS Number: 913297-09-3
• PubChem SID: 180674350
• PubChem CID: 51051645

CALCULATED PROPERTIES

• Acid pKa: 11.820403
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7416977
• LogD (pH = 7.4): 1.7416813
• Log P: 1.7416978
• Molar Refractivity: 45.9011 cm^3
• Polarizability: 17.093664 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%