3-(4-chlorophenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 62682
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: C1(=O)N(CC2(O1)CCNC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC2(OC1=O)CNCC2
• InChI: InChI=1S/C12H13ClN2O2/c13-9-1-3-10(4-2-9)15-8-12(17-11(15)16)5-6-14-7-12/h1-4,14H,5-8H2
• InChIKey: OLUPLTNOOIZEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 3-(4-Chloro-phenyl)-1-oxa-3,7-diaza-spiro[4.4]nonan-2-one

Database IDs

• MDL Number: MFCD18381641
• PubChem SID: 162028421
• PubChem CID: 66509866

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5913644
• LogD (pH = 7.4): -1.002902
• Log P: 1.6344002
• Molar Refractivity: 63.6769 cm^3
• Polarizability: 25.230663 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false