2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione

• ChemBase编号: 5931
• 分子式: C14H10F3NO5
• 平均质量: 329.2281096
• 单一同位素质量: 329.05110709
• SMILES: O=C1CCCC(=O)C1=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• Canonical SMILES: O=C1CCCC(=O)C1=C(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)O
• InChI: InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2
• InChIKey: PMHVFNYNPNKNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione
• IUPAC传统名: 2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione
• 别名: 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE

登记号

• PubChem SID: 99444778; 160969356
• PubChem CID: 5289053

理论计算性质

JChem

• Acid pKa: 4.132019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5681913
• LogD (pH = 7.4): 0.24485864
• Log P: 2.9396434
• 摩尔折射率: 74.2777 cm^3
• 极化性: 26.385479 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.75
• LOG S: -4.64
• 溶解度: 7.55e-03 g/l

详细说明

DrugBank - DB08307

Drug information: experimental