3-(4-chloro-3-nitrobenzoyl)-1-(morpholin-4-yl)urea

• ChemBase ID: 83102
• Molecular Formular: C12H13ClN4O5
• Molecular Mass: 328.70842
• Monoisotopic Mass: 328.05744722
• SMILES: [N+](=O)(c1cc(ccc1Cl)C(=O)NC(=O)NN1CCOCC1)[O-]
• Canonical SMILES: O=C(NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)NN1CCOCC1
• InChI: InChI=1S/C12H13ClN4O5/c13-9-2-1-8(7-10(9)17(20)21)11(18)14-12(19)15-16-3-5-22-6-4-16/h1-2,7H,3-6H2,(H2,14,15,18,19)
• InChIKey: QFWBGJYGPYAHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3-nitrobenzoyl)-1-(morpholin-4-yl)urea
• IUPAC Traditional name: 3-(4-chloro-3-nitrobenzoyl)-1-(morpholin-4-yl)urea
• Synonyms: N-(4-chloro-3-nitrobenzoyl)-N'-morpholinourea

Database IDs

• MDL Number: MFCD00126427
• PubChem SID: 162070221
• PubChem CID: 2779597

CALCULATED PROPERTIES

• Acid pKa: 9.692966
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6737433
• LogD (pH = 7.4): 0.6716516
• Log P: 0.67377174
• Molar Refractivity: 77.6764 cm^3
• Polarizability: 29.014303 Å^3
• Polar Surface Area: 116.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true