(2E)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile

• ChemBase ID: 232299
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: [N+](=O)(c1cc(/C(=C\C#N)/Cl)ccc1)[O-]
• Canonical SMILES: N#C/C=C(\c1cccc(c1)[N+](=O)[O-])/Cl
• InChI: InChI=1S/C9H5ClN2O2/c10-9(4-5-11)7-2-1-3-8(6-7)12(13)14/h1-4,6H/b9-4+
• InChIKey: XMMPWCKVCAEKSD-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
• Synonyms: 3-Chloro-3-(3-nitro-phenyl)-acrylonitrile

Database IDs

• MDL Number: MFCD04621486
• PubChem SID: 164288209
• PubChem CID: 2393524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.454749
• LogD (pH = 7.4): 2.454749
• Log P: 2.454749
• Molar Refractivity: 54.0801 cm^3
• Polarizability: 19.283968 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.055

Product Information

• Purity: 95%