2-amino-3-{[(2-hydroxy-3-methoxyphenyl)methylidene]amino}but-2-enedinitrile

• ChemBase ID: 74641
• Molecular Formular: C12H10N4O2
• Molecular Mass: 242.2334
• Monoisotopic Mass: 242.08037558
• SMILES: N(=C\c1cccc(c1O)OC)/C(=C(/C#N)\N)/C#N
• Canonical SMILES: COc1cccc(c1O)/C=N/C(=C(/C#N)\N)/C#N
• InChI: InChI=1S/C12H10N4O2/c1-18-11-4-2-3-8(12(11)17)7-16-10(6-14)9(15)5-13/h2-4,7,17H,15H2,1H3
• InChIKey: HYPOJQUWLSUZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00170525
• PubChem SID: 162039560
• PubChem CID: 51064403

CALCULATED PROPERTIES

• Acid pKa: 8.08431
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.18181296
• LogD (pH = 7.4): 0.10193818
• Log P: 0.18294756
• Molar Refractivity: 67.9365 cm^3
• Polarizability: 23.99598 Å^3
• Polar Surface Area: 115.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true