5-(4-methoxy-3-nitrophenyl)furan-2-carbaldehyde

• ChemBase编号: 120692
• 分子式: C12H9NO5
• 平均质量: 247.20356
• 单一同位素质量: 247.04807239
• SMILES: [N+](=O)(c1cc(c2oc(cc2)C=O)ccc1OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])c1ccc(o1)C=O
• InChI: InChI=1S/C12H9NO5/c1-17-12-4-2-8(6-10(12)13(15)16)11-5-3-9(7-14)18-11/h2-7H,1H3
• InChIKey: MFCXVGANVCTFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxy-3-nitrophenyl)furan-2-carbaldehyde
• IUPAC传统名: 5-(4-methoxy-3-nitrophenyl)furan-2-carbaldehyde
• 别名: 5-(4-methoxy-3-nitrophenyl)furan-2-carbaldehyde

登记号

• PubChem SID: 162215045
• PubChem CID: 938450

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0955343
• LogD (pH = 7.4): 2.0955343
• Log P: 2.0955343
• 摩尔折射率: 63.8345 cm^3
• 极化性: 24.459036 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true