4-[(5E)-2-methanehydrazonoyl-5-[(3-nitrophenyl)methylidene]cyclopent-1-en-1-yl]morpholine

• ChemBase编号: 230460
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C\1(=C\c2cc([N+](=O)[O-])ccc2)/C(=C(CC1)/C=N/N)N1CCOCC1
• Canonical SMILES: N/N=C/C1=C(N2CCOCC2)/C(=C/c2cccc(c2)[N+](=O)[O-])/CC1
• InChI: InChI=1S/C17H20N4O3/c18-19-12-15-5-4-14(17(15)20-6-8-24-9-7-20)10-13-2-1-3-16(11-13)21(22)23/h1-3,10-12H,4-9,18H2/b14-10+,19-12+
• InChIKey: UEUQZSGAFRZDFQ-KSDCHOHSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5E)-2-methanehydrazonoyl-5-[(3-nitrophenyl)methylidene]cyclopent-1-en-1-yl]morpholine
• IUPAC传统名: 4-[(5E)-2-methanehydrazonoyl-5-[(3-nitrophenyl)methylidene]cyclopent-1-en-1-yl]morpholine
• 别名: [2-Morpholin-4-yl-3-(3-nitro-benzylidene)-cyclopent-1-enylmethylene]-hydrazine

登记号

• MDL号: MFCD06660651
• PubChem SID: 164286370
• PubChem CID: 9627999

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66076696
• LogD (pH = 7.4): 1.5822997
• Log P: 1.6251416
• 摩尔折射率: 95.8495 cm^3
• 极化性: 34.566925 Å^3
• 极化表面积: 96.67 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%