ethyl 2-[(2E)-5-bromo-1,2-dihydropyridin-2-ylidene]-2-cyanoacetate

• ChemBase ID: 290918
• Molecular Formular: C10H9BrN2O2
• Molecular Mass: 269.09466
• Monoisotopic Mass: 267.98473954
• SMILES: O=C(OCC)/C(=c/1\ccc(Br)c[nH]1)/C#N
• Canonical SMILES: CCOC(=O)/C(=c/1\ccc(c[nH]1)Br)/C#N
• InChI: InChI=1S/C10H9BrN2O2/c1-2-15-10(14)8(5-12)9-4-3-7(11)6-13-9/h3-4,6,13H,2H2,1H3/b9-8+
• InChIKey: BYOLLNBSJYJESH-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2E)-5-bromo-1,2-dihydropyridin-2-ylidene]-2-cyanoacetate
• IUPAC Traditional name: ethyl 2-[(2E)-5-bromo-1H-pyridin-2-ylidene]-2-cyanoacetate
• Synonyms: Ethyl 2-(5-bromopyridin-2(1H)-ylidene)-2-cyanoacetate

Database IDs

• CAS Number: 103590-10-9
• PubChem SID: 180676449
• PubChem CID: 54759069

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.0591617
• Log P: 1.0591617
• Molar Refractivity: 62.0749 cm^3
• Polarizability: 22.296415 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.3216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0591617

PROPERTIES

Product Information

• Purity: 95+%