(1-amino-2-chloroethylidene)amino N-(2,6-dichloropyridin-4-yl)carbamate

• ChemBase编号: 85910
• 分子式: C8H7Cl3N4O2
• 平均质量: 297.52578
• 单一同位素质量: 295.96345852
• SMILES: n1c(cc(cc1Cl)NC(=O)O/N=C(\N)/CCl)Cl
• Canonical SMILES: ClC/C(=N/OC(=O)Nc1cc(Cl)nc(c1)Cl)/N
• InChI: InChI=1S/C8H7Cl3N4O2/c9-3-7(12)15-17-8(16)13-4-1-5(10)14-6(11)2-4/h1-2H,3H2,(H2,12,15)(H,13,14,16)
• InChIKey: XPWWLNZKZSBLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-amino-2-chloroethylidene)amino N-(2,6-dichloropyridin-4-yl)carbamate
• IUPAC传统名: (1-amino-2-chloroethylidene)amino N-(2,6-dichloropyridin-4-yl)carbamate
• 别名: 2-chloro-N'-({[(2,6-dichloropyridin-4-yl)amino]carbonyl}oxy)ethanimidamide

登记号

• MDL号: MFCD01934400
• PubChem SID: 162073026
• PubChem CID: 6289244

理论计算性质

• Acid pKa: 11.962404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.054942
• LogD (pH = 7.4): 2.0550523
• Log P: 2.0550652
• 摩尔折射率: 67.0215 cm^3
• 极化性: 24.736074 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true