methyl 2-(2,6-dichloropyridine-4-carbonyl)-3-(methylamino)but-2-enoate

• ChemBase ID: 86461
• Molecular Formular: C12H12Cl2N2O3
• Molecular Mass: 303.14128
• Monoisotopic Mass: 302.02249761
• SMILES: n1c(cc(cc1Cl)C(=O)/C(=C(/NC)\C)/C(=O)OC)Cl
• Canonical SMILES: CN/C(=C(/C(=O)c1cc(Cl)nc(c1)Cl)\C(=O)OC)/C
• InChI: InChI=1S/C12H12Cl2N2O3/c1-6(15-2)10(12(18)19-3)11(17)7-4-8(13)16-9(14)5-7/h4-5,15H,1-3H3
• InChIKey: AJWPKTOIGOKRIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,6-dichloropyridine-4-carbonyl)-3-(methylamino)but-2-enoate
• IUPAC Traditional name: methyl 2-(2,6-dichloropyridine-4-carbonyl)-3-(methylamino)but-2-enoate
• Synonyms: methyl 2-[(2,6-dichloro-4-pyridyl)carbonyl]-3-(methylamino)but-2-enoate

Database IDs

• CAS Number: 82140-55-4
• MDL Number: MFCD00177420
• PubChem SID: 162073577
• PubChem CID: 2798974

CALCULATED PROPERTIES

• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9616584
• LogD (pH = 7.4): 1.9617532
• Log P: 1.9617544
• Molar Refractivity: 75.7561 cm^3
• Polarizability: 28.040545 Å^3