3-(2-chloropropanoyl)-1-cyclopentylurea

• ChemBase ID: 251765
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: N(C(=O)NC1CCCC1)C(=O)C(Cl)C
• Canonical SMILES: O=C(NC(=O)C(Cl)C)NC1CCCC1
• InChI: InChI=1S/C9H15ClN2O2/c1-6(10)8(13)12-9(14)11-7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
• InChIKey: IEPMHLKRBOVULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropropanoyl)-1-cyclopentylurea
• IUPAC Traditional name: 3-(2-chloropropanoyl)-1-cyclopentylurea
• Synonyms: 2-chloro-N-[(cyclopentylamino)carbonyl]propanamide

Database IDs

• MDL Number: MFCD08729199
• PubChem SID: 164307675
• PubChem CID: 16227011

CALCULATED PROPERTIES

• Acid pKa: 10.456066
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3092557
• LogD (pH = 7.4): 1.3088833
• Log P: 1.3092605
• Molar Refractivity: 53.2655 cm^3
• Polarizability: 20.916265 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.986

Product Information

• Purity: 95%