3-(2-chloroethyl)-1-(1,1,3,3,6-pentamethyl-7-nitro-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase ID: 77853
• Molecular Formular: C17H24ClN3O3
• Molecular Mass: 353.84376
• Monoisotopic Mass: 353.15061932
• SMILES: N(c1cc2c(c(c1C)[N+](=O)[O-])C(CC2(C)C)(C)C)C(=O)NCCCl
• Canonical SMILES: ClCCNC(=O)Nc1cc2c(c(c1C)[N+](=O)[O-])C(CC2(C)C)(C)C
• InChI: InChI=1S/C17H24ClN3O3/c1-10-12(20-15(22)19-7-6-18)8-11-13(14(10)21(23)24)17(4,5)9-16(11,2)3/h8H,6-7,9H2,1-5H3,(H2,19,20,22)
• InChIKey: PIGHMOOMWDTEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-1-(1,1,3,3,6-pentamethyl-7-nitro-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC Traditional name: 3-(2-chloroethyl)-1-(1,1,3,3,6-pentamethyl-7-nitro-2H-inden-5-yl)urea
• Synonyms: 5-{[(2-Chloroethyl)carbamoyl]amino}-2,3-dihydro-7-nitro-1,1,3,3,6-pentamethyl-1H-indene; 1-(2-Chloroethyl)-3-(7-nitro-1,1,3,3,6-pentamethylindan-5-yl)urea

Database IDs

• PubChem SID: 162104337
• PubChem CID: 45933808

CALCULATED PROPERTIES

• Acid pKa: 13.431928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4008
• LogD (pH = 7.4): 4.4007998
• Log P: 4.4008
• Molar Refractivity: 97.1322 cm^3
• Polarizability: 35.691483 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant