N-[2-(2-chlorobenzoyl)-4-nitrophenyl]-1-({[2-(2-chlorobenzoyl)-4-nitrophenyl]carbamoyl}amino)formamide

• ChemBase ID: 162240
• Molecular Formular: C28H17Cl2N5O8
• Molecular Mass: 622.36928
• Monoisotopic Mass: 621.04541789
• SMILES: c1c(c(ccc1[N+](=O)[O-])NC(=O)NC(=O)Nc1c(cc(cc1)[N+](=O)[O-])C(=O)c1ccccc1Cl)C(=O)c1ccccc1Cl
• Canonical SMILES: O=C(Nc1ccc(cc1C(=O)c1ccccc1Cl)[N+](=O)[O-])NC(=O)Nc1ccc(cc1C(=O)c1ccccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C28H17Cl2N5O8/c29-21-7-3-1-5-17(21)25(36)19-13-15(34(40)41)9-11-23(19)31-27(38)33-28(39)32-24-12-10-16(35(42)43)14-20(24)26(37)18-6-2-4-8-22(18)30/h1-14H,(H3,31,32,33,38,39)
• InChIKey: DWLCBMFUVQKASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorobenzoyl)-4-nitrophenyl]-1-({[2-(2-chlorobenzoyl)-4-nitrophenyl]carbamoyl}amino)formamide
• IUPAC Traditional name: N-[2-(2-chlorobenzoyl)-4-nitrophenyl]-1-({[2-(2-chlorobenzoyl)-4-nitrophenyl]carbamoyl}amino)formamide
• Synonyms: N-[2-(2-Chlorobenzoyl)-4-nitrophenyl]-2-[[[[2-(2-chlorobenzoyl)-4-nitrophenyl]carbamoyl]methyl]amino]actemide; N,N'-Bis[2-(2-chlorobenzoyl)-4-nitrophenyl]imidodicarbonic Diamide(Clonazepam Impurity)

Database IDs

• PubChem SID: 162256375
• PubChem CID: 71314056

CALCULATED PROPERTIES

• Acid pKa: 10.799792
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 8.08048
• LogD (pH = 7.4): 8.08032
• Log P: 8.080482
• Molar Refractivity: 159.7054 cm^3
• Polarizability: 58.131325 Å^3
• Polar Surface Area: 196.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B418620

An impurity of Clonazepam (C587080).