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

• ChemBase ID: 83096
• Molecular Formular: C11H13ClN4O4
• Molecular Mass: 300.69832
• Monoisotopic Mass: 300.0625326
• SMILES: [N+](=O)(c1c(ccc(c1)NC(=O)NN1CCOCC1)Cl)[O-]
• Canonical SMILES: O=C(Nc1ccc(c(c1)[N+](=O)[O-])Cl)NN1CCOCC1
• InChI: InChI=1S/C11H13ClN4O4/c12-9-2-1-8(7-10(9)16(18)19)13-11(17)14-15-3-5-20-6-4-15/h1-2,7H,3-6H2,(H2,13,14,17)
• InChIKey: JVESNKLVIFGDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00126423
• PubChem SID: 162070215
• PubChem CID: 2779588

CALCULATED PROPERTIES

• Acid pKa: 12.313779
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0722332
• LogD (pH = 7.4): 1.0722284
• Log P: 1.0722336
• Molar Refractivity: 73.8951 cm^3
• Polarizability: 27.220274 Å^3
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true