3-bromo-5-nitrobenzonitrile

• ChemBase ID: 75662
• Molecular Formular: C7H3BrN2O2
• Molecular Mass: 227.01492
• Monoisotopic Mass: 225.93778935
• SMILES: Brc1cc(cc(c1)[N+](=O)[O-])C#N
• Canonical SMILES: N#Cc1cc(Br)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H3BrN2O2/c8-6-1-5(4-9)2-7(3-6)10(11)12/h1-3H
• InChIKey: RQGCXODNTLHVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitrobenzonitrile
• IUPAC Traditional name: 3-bromo-5-nitrobenzonitrile
• Synonyms: 1-Bromo-3-cyano-5-nitrobenzene; 3-Bromo-5-nitrobenzonitrile

Database IDs

• CAS Number: 49674-15-9
• MDL Number: MFCD00463804
• PubChem SID: 162040580
• PubChem CID: 5152425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5380788
• LogD (pH = 7.4): 2.5380788
• Log P: 2.5380788
• Molar Refractivity: 46.7271 cm^3
• Polarizability: 17.06268 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant