2-nitro-2,3-dihydro-1H-indene-1,3-dione dihydrate

• ChemBase ID: 138788
• Molecular Formular: C9H9NO6
• Molecular Mass: 227.17086
• Monoisotopic Mass: 227.04298701
• SMILES: c1ccc2c(c1)C(=O)C(C2=O)[N+](=O)[O-].O.O
• Canonical SMILES: O=C1c2ccccc2C(=O)C1[N+](=O)[O-].O.O
• InChI: InChI=1S/C9H5NO4.2H2O/c11-8-5-3-1-2-4-6(5)9(12)7(8)10(13)14;;/h1-4,7H;2*1H2
• InChIKey: XRZWGGIKMVZYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-2,3-dihydro-1H-indene-1,3-dione dihydrate
• IUPAC Traditional name: 2-nitro-2H-indene-1,3-dione dihydrate
• Synonyms: 2-Nitro-1,3-indanedione dihydrate; 2-硝基-1,3-茚满二酮 二水合物

Database IDs

• CAS Number: 64887-75-8
• MDL Number: MFCD00149241
• PubChem SID: 162233039
• PubChem CID: 18526546

CALCULATED PROPERTIES

• Acid pKa: 0.7643182
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.101386
• LogD (pH = 7.4): -2.112103
• Log P: 1.0270683
• Molar Refractivity: 46.2285 cm^3
• Polarizability: 17.24362 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H5NO4 · 2H2O