3-cyano-2,4-dinitrobenzoic acid

• ChemBase ID: 60128
• Molecular Formular: C8H3N3O6
• Molecular Mass: 237.12592
• Monoisotopic Mass: 237.00218483
• SMILES: c1c(c(c(c(c1)C(=O)O)[N+](=O)[O-])C#N)[N+](=O)[O-]
• Canonical SMILES: N#Cc1c([N+](=O)[O-])c(ccc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H3N3O6/c9-3-5-6(10(14)15)2-1-4(8(12)13)7(5)11(16)17/h1-2H,(H,12,13)
• InChIKey: PAQNTWFJEWOKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-2,4-dinitrobenzoic acid
• IUPAC Traditional name: 3-cyano-2,4-dinitrobenzoic acid
• Synonyms: 3-Cyano-2,4-dinitrobenzoic acid

Database IDs

• MDL Number: MFCD19103271
• PubChem SID: 162025869
• PubChem CID: 53216179

CALCULATED PROPERTIES

• Acid pKa: 1.3034397
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0779426
• LogD (pH = 7.4): -2.1613994
• Log P: 1.3668933
• Molar Refractivity: 53.6852 cm^3
• Polarizability: 18.642431 Å^3
• Polar Surface Area: 152.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false