5-[bis(2-bromoethyl)amino]-N-(2,3-dioxopropyl)-2,4-dinitrobenzamide

• ChemBase ID: 3758
• Molecular Formular: C14H14Br2N4O7
• Molecular Mass: 510.09156
• Monoisotopic Mass: 507.92292281
• SMILES: [N+](=O)(c1cc(c(cc1N(CCBr)CCBr)C(=O)NCC(=O)C=O)[N+](=O)[O-])[O-]
• Canonical SMILES: BrCCN(c1cc(C(=O)NCC(=O)C=O)c(cc1[N+](=O)[O-])[N+](=O)[O-])CCBr
• InChI: InChI=1S/C14H14Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)
• InChIKey: LECLJMCDJUEAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[bis(2-bromoethyl)amino]-N-(2,3-dioxopropyl)-2,4-dinitrobenzamide
• IUPAC Traditional name: 5-[bis(2-bromoethyl)amino]-N-(2,3-dioxopropyl)-2,4-dinitrobenzamide
• Synonyms: 2,4-Dinitro,5-[Bis(2-Bromoethyl)Amino]-N-(2',3'-Dioxopropyl)Benzamide

Database IDs

• PubChem SID: 46505867; 160967196
• PubChem CID: 5287756

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.695077
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.632824
• LogD (pH = 7.4): 2.6328046
• Log P: 2.6328242
• Molar Refractivity: 104.2567 cm^3
• Polarizability: 37.36243 Å^3
• Polar Surface Area: 158.12 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.91
• LOG S: -4.28
• Solubility (Water): 2.67e-02 g/l

DETAILS

DrugBank - DB04138

Drug information: experimental