4-bromo-2-nitro-2,3-dihydro-1H-indene-1,3-dione trihydrate

• ChemBase ID: 82021
• Molecular Formular: C9H10BrNO7
• Molecular Mass: 324.0822
• Monoisotopic Mass: 322.96406367
• SMILES: [N+](=O)(C1C(=O)c2c(cccc2C1=O)Br)[O-].O.O.O
• Canonical SMILES: [O-][N+](=O)C1C(=O)c2c(C1=O)c(Br)ccc2.O.O.O
• InChI: InChI=1S/C9H4BrNO4.3H2O/c10-5-3-1-2-4-6(5)9(13)7(8(4)12)11(14)15;;;/h1-3,7H;3*1H2
• InChIKey: UYYVAYKNSZKGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-nitro-2,3-dihydro-1H-indene-1,3-dione trihydrate
• IUPAC Traditional name: 4-bromo-2-nitro-2H-indene-1,3-dione trihydrate
• Synonyms: 4-bromo-2-nitroindane-1,3-dione trihydrate

Database IDs

• MDL Number: MFCD00830461
• PubChem SID: 162069140
• PubChem CID: 2778016

CALCULATED PROPERTIES

• Acid pKa: -3.56196
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3434881
• LogD (pH = 7.4): -1.3434886
• Log P: 1.7958208
• Molar Refractivity: 53.8513 cm^3
• Polarizability: 20.287737 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true