2-amino-3-{[(4-chlorophenyl)methylidene]amino}but-2-enedinitrile

• ChemBase ID: 74579
• Molecular Formular: C11H7ClN4
• Molecular Mass: 230.65308
• Monoisotopic Mass: 230.03592392
• SMILES: N(=C\c1ccc(cc1)Cl)/C(=C(/C#N)\N)/C#N
• Canonical SMILES: N#C/C(=C(\C#N)/N)/N=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C11H7ClN4/c12-9-3-1-8(2-4-9)7-16-11(6-14)10(15)5-13/h1-4,7H,15H2
• InChIKey: KJZDATYEDLQQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-{[(4-chlorophenyl)methylidene]amino}but-2-enedinitrile
• IUPAC Traditional name: 2-amino-3-{[(4-chlorophenyl)methylidene]amino}but-2-enedinitrile
• Synonyms: 2-Amino-1-[1-aza-2-(4-chlorophenyl)vinyl]ethene-1,2-dicarbonitrile

Database IDs

• MDL Number: MFCD00171014
• PubChem SID: 162039498
• PubChem CID: 2737692

CALCULATED PROPERTIES

• Acid pKa: 19.562805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.248207
• LogD (pH = 7.4): 1.2482285
• Log P: 1.2482288
• Molar Refractivity: 64.2972 cm^3
• Polarizability: 22.720856 Å^3
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true