[amino(2,6-dichloropyridin-4-yl)methylidene]amino 2,3,3-trichloroprop-2-enoate

• ChemBase ID: 84315
• Molecular Formular: C9H4Cl5N3O2
• Molecular Mass: 363.41196
• Monoisotopic Mass: 360.87461478
• SMILES: n1c(cc(cc1Cl)/C(=N/OC(=O)C(=C(Cl)Cl)Cl)/N)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)/C(=N/OC(=O)C(=C(Cl)Cl)Cl)/N
• InChI: InChI=1S/C9H4Cl5N3O2/c10-4-1-3(2-5(11)16-4)8(15)17-19-9(18)6(12)7(13)14/h1-2H,(H2,15,17)
• InChIKey: XCGMEOHOVHDIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(2,6-dichloropyridin-4-yl)methylidene]amino 2,3,3-trichloroprop-2-enoate
• IUPAC Traditional name: [amino(2,6-dichloropyridin-4-yl)methylidene]amino 2,3,3-trichloroprop-2-enoate
• Synonyms: O4-(2,3,3-trichloroacryloyl)-2,6-dichloropyridine-4-carbohydroximamide

Database IDs

• MDL Number: MFCD00831551
• PubChem SID: 162071431
• PubChem CID: 5709539

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.596766
• LogD (pH = 7.4): 3.5970995
• Log P: 3.5971038
• Molar Refractivity: 87.6456 cm^3
• Polarizability: 29.055058 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true