5-bromo-1-(hydroxymethyl)-2,3-dihydro-1H-indole-2,3-dione; 5-bromo-2,3-dihydro-1H-indole-2,3-dione

• ChemBase编号: 181201
• 分子式: C17H10Br2N2O5
• 平均质量: 482.0797
• 单一同位素质量: 479.89564543
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)CO.C1(=O)Nc2c(C1=O)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)C(=O)N2.OCN1C(=O)C(=O)c2c1ccc(c2)Br
• InChI: InChI=1S/C9H6BrNO3.C8H4BrNO2/c10-5-1-2-7-6(3-5)8(13)9(14)11(7)4-12;9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,12H,4H2;1-3H,(H,10,11,12)
• InChIKey: AAJOELHNUWILHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1-(hydroxymethyl)-2,3-dihydro-1H-indole-2,3-dione; 5-bromo-2,3-dihydro-1H-indole-2,3-dione
• IUPAC传统名: 5-bromo-1-(hydroxymethyl)indole-2,3-dione; 5-bromoisatin

登记号

• PubChem SID: 164237111
• PubChem CID: 16395150

理论计算性质

• Acid pKa: 13.777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0043612
• LogD (pH = 7.4): 1.004361
• Log P: 1.0043612
• 摩尔折射率: 52.3155 cm^3
• 极化性: 20.021639 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Complex
• 分类: Rare Derivatives of Natural Compounds