2,5-dimethyl-4-nitrobenzonitrile

• ChemBase ID: 248106
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: [N+](=O)(c1cc(c(C#N)cc1C)C)[O-]
• Canonical SMILES: N#Cc1cc(C)c(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O2/c1-6-4-9(11(12)13)7(2)3-8(6)5-10/h3-4H,1-2H3
• InChIKey: AIJHILQDGSFDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-4-nitrobenzonitrile
• IUPAC Traditional name: 2,5-dimethyl-4-nitrobenzonitrile
• Synonyms: 2,5-dimethyl-4-nitrobenzonitrile

Database IDs

• MDL Number: MFCD00024285
• PubChem SID: 164304016
• PubChem CID: 52273

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.796169
• LogD (pH = 7.4): 2.796169
• Log P: 2.796169
• Molar Refractivity: 49.1867 cm^3
• Polarizability: 17.571148 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.376

Product Information

• Purity: 95%