[(2,6-dichlorophenyl)methylidene]amino N-(2,6-dichloro-4-methylpyridine-3-carbonyl)carbamate

• ChemBase ID: 84289
• Molecular Formular: C15H9Cl4N3O3
• Molecular Mass: 421.06226
• Monoisotopic Mass: 418.93980188
• SMILES: N(C(=O)c1c(cc(nc1Cl)Cl)C)C(=O)O/N=C/c1c(cccc1Cl)Cl
• Canonical SMILES: O=C(NC(=O)c1c(C)cc(nc1Cl)Cl)O/N=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H9Cl4N3O3/c1-7-5-11(18)21-13(19)12(7)14(23)22-15(24)25-20-6-8-9(16)3-2-4-10(8)17/h2-6H,1H3,(H,22,23,24)
• InChIKey: UZIXMFCAANGRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,6-dichlorophenyl)methylidene]amino N-(2,6-dichloro-4-methylpyridine-3-carbonyl)carbamate
• IUPAC Traditional name: [(2,6-dichlorophenyl)methylidene]amino N-(2,6-dichloro-4-methylpyridine-3-carbonyl)carbamate
• Synonyms: (2,6-dichloro-4-methylpyridin-3-yl){[({[(2,6-dichlorophenyl)methylene]amino}oxy)carbonyl]amino}methanone

Database IDs

• MDL Number: MFCD00207246
• PubChem SID: 162071405
• PubChem CID: 9582352

CALCULATED PROPERTIES

• Acid pKa: 4.080025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1727357
• LogD (pH = 7.4): 3.5741022
• Log P: 5.49964
• Molar Refractivity: 98.7544 cm^3
• Polarizability: 36.726532 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false