[1-(5-nitro-1-benzofuran-2-yl)ethylidene]amino 2,3,3-trichloroprop-2-enoate

• ChemBase ID: 78822
• Molecular Formular: C13H7Cl3N2O5
• Molecular Mass: 377.56408
• Monoisotopic Mass: 375.94205437
• SMILES: [N+](=O)(c1cc2c(cc1)oc(c2)/C(=N/OC(=O)C(=C(Cl)Cl)Cl)/C)[O-]
• Canonical SMILES: ClC(=C(C(=O)O/N=C(/c1cc2c(o1)ccc(c2)[N+](=O)[O-])\C)Cl)Cl
• InChI: InChI=1S/C13H7Cl3N2O5/c1-6(17-23-13(19)11(14)12(15)16)10-5-7-4-8(18(20)21)2-3-9(7)22-10/h2-5H,1H3
• InChIKey: QEYORIHMFKBQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-nitro-1-benzofuran-2-yl)ethylidene]amino 2,3,3-trichloroprop-2-enoate
• IUPAC Traditional name: [1-(5-nitro-1-benzofuran-2-yl)ethylidene]amino 2,3,3-trichloroprop-2-enoate
• Synonyms: 5-nitro-2-{[(2,3,3-trichloroallanoyl)oxy]ethanimidoyl}-1-benzofuran

Database IDs

• MDL Number: MFCD00116341
• PubChem SID: 162043585
• PubChem CID: 9582091

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8352818
• LogD (pH = 7.4): 3.8352818
• Log P: 3.8352818
• Molar Refractivity: 95.3159 cm^3
• Polarizability: 32.82633 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true