3-bromo-2,6-dihydroxy-5-nitrobenzonitrile

• ChemBase ID: 81106
• Molecular Formular: C7H3BrN2O4
• Molecular Mass: 259.01372
• Monoisotopic Mass: 257.92761859
• SMILES: [N+](=O)(c1c(c(c(c(c1)Br)O)C#N)O)[O-]
• Canonical SMILES: N#Cc1c(O)c(Br)cc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H3BrN2O4/c8-4-1-5(10(13)14)7(12)3(2-9)6(4)11/h1,11-12H
• InChIKey: QGLCVSPQBPILTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,6-dihydroxy-5-nitrobenzonitrile
• IUPAC Traditional name: 3-bromo-2,6-dihydroxy-5-nitrobenzonitrile
• Synonyms: 3-bromo-2,6-dihydroxy-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD01935163
• PubChem SID: 162068225
• PubChem CID: 2776939

CALCULATED PROPERTIES

• Acid pKa: 4.440006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.65477645
• LogD (pH = 7.4): -1.5616922
• Log P: 1.9309481
• Molar Refractivity: 50.6889 cm^3
• Polarizability: 18.519623 Å^3
• Polar Surface Area: 110.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true