[2-(2-chloro-5-nitropyridin-4-yl)ethenyl]dimethylamine

• ChemBase ID: 247788
• Molecular Formular: C9H10ClN3O2
• Molecular Mass: 227.6476
• Monoisotopic Mass: 227.04615426
• SMILES: [N+](=O)(c1c(/C=C/N(C)C)cc(nc1)Cl)[O-]
• Canonical SMILES: CN(/C=C/c1cc(Cl)ncc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H10ClN3O2/c1-12(2)4-3-7-5-9(10)11-6-8(7)13(14)15/h3-6H,1-2H3
• InChIKey: ZKXSBZKRONWVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-chloro-5-nitropyridin-4-yl)ethenyl]dimethylamine; [(E)-2-(2-chloro-5-nitropyridin-4-yl)ethenyl]dimethylamine
• IUPAC Traditional name: [2-(2-chloro-5-nitropyridin-4-yl)ethenyl]dimethylamine; [(E)-2-(2-chloro-5-nitropyridin-4-yl)ethenyl]dimethylamine
• Synonyms: [2-(2-chloro-5-nitropyridin-4-yl)ethenyl]dimethylamine; [2-(2-Chloro-5-nitropyridin-4-yl)vinyl]dimethylamine

Database IDs

• CAS Number: 142078-36-2
• MDL Number: MFCD00229171
• PubChem SID: 164303698
• PubChem CID: 6163756

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.40273175
• LogD (pH = 7.4): 1.7179358
• Log P: 1.8445164
• Molar Refractivity: 59.4785 cm^3
• Polarizability: 21.636618 Å^3
• Polar Surface Area: 59.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.049

Product Information

• Purity: 95%; 95+%