1-(4-chloro-3-nitrobenzoyl)-3,3-bis(prop-2-en-1-yl)urea

• ChemBase ID: 83100
• Molecular Formular: C14H14ClN3O4
• Molecular Mass: 323.73166
• Monoisotopic Mass: 323.06728362
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)NC(=O)N(CC=C)CC=C)Cl)[O-]
• Canonical SMILES: C=CCN(C(=O)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)CC=C
• InChI: InChI=1S/C14H14ClN3O4/c1-3-7-17(8-4-2)14(20)16-13(19)10-5-6-11(15)12(9-10)18(21)22/h3-6,9H,1-2,7-8H2,(H,16,19,20)
• InChIKey: WGIBTQCOXPGICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrobenzoyl)-3,3-bis(prop-2-en-1-yl)urea
• IUPAC Traditional name: 1-(4-chloro-3-nitrobenzoyl)-3,3-bis(prop-2-en-1-yl)urea
• Synonyms: N,N-diallyl-N'-(4-chloro-3-nitrobenzoyl)urea

Database IDs

• MDL Number: MFCD00126425
• PubChem SID: 162070219
• PubChem CID: 2779593

CALCULATED PROPERTIES

• Acid pKa: 10.334675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.932821
• LogD (pH = 7.4): 2.9323285
• Log P: 2.9328296
• Molar Refractivity: 83.6273 cm^3
• Polarizability: 30.657995 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true