1-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase ID: 228259
• Molecular Formular: C15H7NO6
• Molecular Mass: 297.21918
• Monoisotopic Mass: 297.02733695
• SMILES: c12c([N+](=O)[O-])c(C(=O)O)ccc2C(=O)c2c(C1=O)cccc2
• Canonical SMILES: [O-][N+](=O)c1c2C(=O)c3ccccc3C(=O)c2ccc1C(=O)O
• InChI: InChI=1S/C15H7NO6/c17-13-7-3-1-2-4-8(7)14(18)11-9(13)5-6-10(15(19)20)12(11)16(21)22/h1-6H,(H,19,20)
• InChIKey: PMOCDYOEOUEPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC Traditional name: 1-nitro-9,10-dioxoanthracene-2-carboxylic acid
• Synonyms: 1-Nitro-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid

Database IDs

• CAS Number: 128-67-6
• MDL Number: MFCD00019141
• PubChem SID: 164284169
• PubChem CID: 31413

CALCULATED PROPERTIES

• Acid pKa: 1.8679812
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7605214
• LogD (pH = 7.4): -1.0088996
• Log P: 2.5162733
• Molar Refractivity: 75.7319 cm^3
• Polarizability: 27.61008 Å^3
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.626

Product Information

• Purity: 95%