1-hydroxy-4-nitro-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 80100
• Molecular Formular: C14H7NO5
• Molecular Mass: 269.20908
• Monoisotopic Mass: 269.03242233
• SMILES: [N+](=O)(c1ccc(c2c1C(=O)c1ccccc1C2=O)O)[O-]
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1c(ccc2O)[N+](=O)[O-]
• InChI: InChI=1S/C14H7NO5/c16-10-6-5-9(15(19)20)11-12(10)14(18)8-4-2-1-3-7(8)13(11)17/h1-6,16H
• InChIKey: XXUOKOYLVBHBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-4-nitro-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-hydroxy-4-nitroanthracene-9,10-dione
• Synonyms: 1-hydroxy-4-nitro-9,10-dihydroanthracene-9,10-dione

Database IDs

• CAS Number: 81-65-2
• MDL Number: MFCD00142642
• PubChem SID: 162067220
• PubChem CID: 3490678

CALCULATED PROPERTIES

• Acid pKa: 7.1674037
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.195973
• LogD (pH = 7.4): 2.7794807
• Log P: 3.2051249
• Molar Refractivity: 70.4566 cm^3
• Polarizability: 25.83137 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true