3-methyl-2,6-dinitrobenzonitrile

• ChemBase ID: 60124
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: c1c(c(c(c(c1)C)[N+](=O)[O-])C#N)[N+](=O)[O-]
• Canonical SMILES: N#Cc1c(ccc(c1[N+](=O)[O-])C)[N+](=O)[O-]
• InChI: InChI=1S/C8H5N3O4/c1-5-2-3-7(10(12)13)6(4-9)8(5)11(14)15/h2-3H,1H3
• InChIKey: GWFIKVZNVDFMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,6-dinitrobenzonitrile
• IUPAC Traditional name: 3-methyl-2,6-dinitrobenzonitrile
• Synonyms: 3-Methyl-2,6-dinitrobenzonitrile

Database IDs

• CAS Number: 948-30-1
• MDL Number: MFCD19103268
• PubChem SID: 162025865
• PubChem CID: 53216176

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2227318
• LogD (pH = 7.4): 2.2227318
• Log P: 2.2227318
• Molar Refractivity: 51.4702 cm^3
• Polarizability: 17.849237 Å^3
• Polar Surface Area: 115.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false