[amino(3-chlorophenyl)methylidene]amino prop-2-enoate

• ChemBase ID: 275921
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: C(=N\OC(=O)C=C)(/c1cc(Cl)ccc1)\N
• Canonical SMILES: C=CC(=O)O/N=C(/c1cccc(c1)Cl)\N
• InChI: InChI=1S/C10H9ClN2O2/c1-2-9(14)15-13-10(12)7-4-3-5-8(11)6-7/h2-6H,1H2,(H2,12,13)
• InChIKey: WCQHXDQWMWJVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(3-chlorophenyl)methylidene]amino prop-2-enoate
• IUPAC Traditional name: [amino(3-chlorophenyl)methylidene]amino prop-2-enoate
• Synonyms: [amino(3-chlorophenyl)methylidene]amino prop-2-enoate

Database IDs

• MDL Number: MFCD19381983
• PubChem SID: 164331831
• PubChem CID: 54593927

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5936651
• LogD (pH = 7.4): 2.6266592
• Log P: 2.6270967
• Molar Refractivity: 57.6842 cm^3
• Polarizability: 21.969957 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.725

Product Information

• Purity: 95%