3-methyl-5-nitrobenzonitrile

• ChemBase ID: 289053
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: N#Cc1cc([N+](=O)[O-])cc(C)c1
• Canonical SMILES: N#Cc1cc(C)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2/c1-6-2-7(5-9)4-8(3-6)10(11)12/h2-4H,1H3
• InChIKey: WEWBXIHWZDLYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-nitrobenzonitrile
• IUPAC Traditional name: 3-methyl-5-nitrobenzonitrile
• Synonyms: 3-Methyl-5-nitrobenzonitrile

Database IDs

• CAS Number: 124289-22-1
• PubChem SID: 180674584
• PubChem CID: 14567859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2827475
• LogD (pH = 7.4): 2.2827475
• Log P: 2.2827475
• Molar Refractivity: 43.1413 cm^3
• Polarizability: 15.811801 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%