dimethyl[(E)-2-(3-nitropyridin-4-yl)ethenyl]amine

• ChemBase ID: 291234
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: O=[N+](c1c(/C=C/N(C)C)ccnc1)[O-]
• Canonical SMILES: CN(/C=C/c1ccncc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H11N3O2/c1-11(2)6-4-8-3-5-10-7-9(8)12(13)14/h3-7H,1-2H3/b6-4+
• InChIKey: YYUSZTQRCCAPDJ-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(E)-2-(3-nitropyridin-4-yl)ethenyl]amine
• IUPAC Traditional name: dimethyl[(E)-2-(3-nitropyridin-4-yl)ethenyl]amine
• Synonyms: N,N-Dimethyl-2-(3-nitropyridin-4-yl)ethenamine

Database IDs

• CAS Number: 64679-69-2
• PubChem SID: 180676765
• PubChem CID: 11063279

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.51624906
• LogD (pH = 7.4): 0.8665163
• Log P: 1.0202945
• Molar Refractivity: 53.6124 cm^3
• Polarizability: 19.645544 Å^3
• Polar Surface Area: 59.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%