2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-3-carbaldehyde

• ChemBase编号: 86040
• 分子式: C11H8N2O4S
• 平均质量: 264.25722
• 单一同位素质量: 264.02047775
• SMILES: [N+](=O)(c1c(onc1C)/C=C/c1c(ccs1)C=O)[O-]
• Canonical SMILES: O=Cc1ccsc1/C=C/c1onc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C11H8N2O4S/c1-7-11(13(15)16)9(17-12-7)2-3-10-8(6-14)4-5-18-10/h2-6H,1H3
• InChIKey: KYRCXZPKWWRATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-3-carbaldehyde
• IUPAC传统名: 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-3-carbaldehyde
• 别名: 2-[2-(3-methyl-4-nitroisoxazol-5-yl)vinyl]thiophene-3-carboxaldehyde

登记号

• MDL号: MFCD00098351
• PubChem SID: 162073156
• PubChem CID: 5712439

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.294371
• LogD (pH = 7.4): 2.2943714
• Log P: 2.2943714
• 摩尔折射率: 68.2224 cm^3
• 极化性: 23.857944 Å^3
• 极化表面积: 88.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true