2,6-dihydroxy-3-nitrobenzonitrile

• ChemBase ID: 73620
• Molecular Formular: C7H4N2O4
• Molecular Mass: 180.11766
• Monoisotopic Mass: 180.01710662
• SMILES: N#Cc1c(c(ccc1O)[N+](=O)[O-])O
• Canonical SMILES: N#Cc1c(O)ccc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O4/c8-3-4-6(10)2-1-5(7(4)11)9(12)13/h1-2,10-11H
• InChIKey: UJRWAOVXKTVXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-3-nitrobenzonitrile
• IUPAC Traditional name: 2,6-dihydroxy-3-nitrobenzonitrile
• Synonyms: 2-Cyano-4-nitrobenzene-1,3-diol; 2,6-Dihydroxy-3-nitrobenzonitrile, tech

Database IDs

• MDL Number: MFCD00017325
• PubChem SID: 162038539
• PubChem CID: 2736162

CALCULATED PROPERTIES

• Acid pKa: 5.1943326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6671497
• LogD (pH = 7.4): -1.4747169
• Log P: 1.1621956
• Molar Refractivity: 43.0661 cm^3
• Polarizability: 15.415221 Å^3
• Polar Surface Area: 110.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238°C

Safety Information

• Storage Warning: Irritant