[cyano(phenyl)methylidene]amino 6-bromo-2-chloroquinoline-3-carboxylate

• ChemBase编号: 84246
• 分子式: C18H9BrClN3O2
• 平均质量: 414.63996
• 单一同位素质量: 412.95666622
• SMILES: n1c(c(cc2cc(ccc12)Br)C(=O)O/N=C(/c1ccccc1)\C#N)Cl
• Canonical SMILES: N#C/C(=N\OC(=O)c1cc2cc(Br)ccc2nc1Cl)/c1ccccc1
• InChI: InChI=1S/C18H9BrClN3O2/c19-13-6-7-15-12(8-13)9-14(17(20)22-15)18(24)25-23-16(10-21)11-4-2-1-3-5-11/h1-9H
• InChIKey: YQQRXDDRLCNCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [cyano(phenyl)methylidene]amino 6-bromo-2-chloroquinoline-3-carboxylate
• IUPAC传统名: [cyano(phenyl)methylidene]amino 6-bromo-2-chloroquinoline-3-carboxylate
• 别名: N-{[(6-bromo-2-chloroquinolin-3-yl)carbonyl]oxy}benzenecarboximidoyl cyanide

登记号

• MDL号: MFCD00207222
• PubChem SID: 162071362
• PubChem CID: 9582344

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.6722794
• LogD (pH = 7.4): 5.6722794
• Log P: 5.6722794
• 摩尔折射率: 98.2889 cm^3
• 极化性: 38.0681 Å^3
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false