2-methyl-3-(3-nitrobenzoyl)indolizine-1-carbaldehyde

• ChemBase编号: 228934
• 分子式: C17H12N2O4
• 平均质量: 308.28818
• 单一同位素质量: 308.07970687
• SMILES: n12c(c(c(c1cccc2)C=O)C)C(=O)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=Cc1c2ccccn2c(c1C)C(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C17H12N2O4/c1-11-14(10-20)15-7-2-3-8-18(15)16(11)17(21)12-5-4-6-13(9-12)19(22)23/h2-10H,1H3
• InChIKey: LNKGNWZLFFDPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(3-nitrobenzoyl)indolizine-1-carbaldehyde
• IUPAC传统名: 2-methyl-3-(3-nitrobenzoyl)indolizine-1-carbaldehyde
• 别名: 2-Methyl-3-(3-nitro-benzoyl)-indolizine-1-carbaldehyde

登记号

• MDL号: MFCD02707611
• PubChem SID: 164284844
• PubChem CID: 2064130

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.155022
• LogD (pH = 7.4): 3.155022
• Log P: 3.155022
• 摩尔折射率: 87.5436 cm^3
• 极化性: 32.03151 Å^3
• 极化表面积: 84.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%