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

• ChemBase ID: 74618
• Molecular Formular: C11H6Cl2N4
• Molecular Mass: 265.09814
• Monoisotopic Mass: 263.99695157
• SMILES: N(=C\c1ccc(cc1Cl)Cl)/C(=C(/C#N)\N)/C#N
• Canonical SMILES: N#C/C(=C(\C#N)/N)/N=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H6Cl2N4/c12-8-2-1-7(9(13)3-8)6-17-11(5-15)10(16)4-14/h1-3,6H,16H2
• InChIKey: URBKTPMIMOJNPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00170964
• PubChem SID: 162039537
• PubChem CID: 2737740

CALCULATED PROPERTIES

• Acid pKa: 19.562723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8522702
• LogD (pH = 7.4): 1.8522735
• Log P: 1.8522735
• Molar Refractivity: 69.102 cm^3
• Polarizability: 24.656836 Å^3
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true