4-methyl-2-nitropyridine

• ChemBase ID: 77828
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: n1ccc(cc1[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc(C)ccn1
• InChI: InChI=1S/C6H6N2O2/c1-5-2-3-7-6(4-5)8(9)10/h2-4H,1H3
• InChIKey: VGENLLAEDBMNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-nitropyridine
• IUPAC Traditional name: 4-methyl-2-nitropyridine
• Synonyms: 2-Nitro-4-picoline; 4-Methyl-2-nitropyridine

Database IDs

• CAS Number: 18368-71-3
• PubChem SID: 162042681
• PubChem CID: 87602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8034365
• LogD (pH = 7.4): 1.8034365
• Log P: 1.8034365
• Molar Refractivity: 35.5763 cm^3
• Polarizability: 13.113938 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%