3-{2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}propanenitrile

• ChemBase ID: 253110
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: N1(C(=O)NC2(C1=O)CCCCC2)CCC#N
• Canonical SMILES: N#CCCN1C(=O)NC2(C1=O)CCCCC2
• InChI: InChI=1S/C11H15N3O2/c12-7-4-8-14-9(15)11(13-10(14)16)5-2-1-3-6-11/h1-6,8H2,(H,13,16)
• InChIKey: DAHGUXRCDGBYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}propanenitrile
• IUPAC Traditional name: 3-{2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}propanenitrile
• Synonyms: 3-(2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)propanenitrile

Database IDs

• CAS Number: 19283-00-2
• MDL Number: MFCD08691359
• PubChem SID: 164309020
• PubChem CID: 16227622

CALCULATED PROPERTIES

• Acid pKa: 9.432583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.573768
• LogD (pH = 7.4): 0.56985366
• Log P: 0.5738182
• Molar Refractivity: 56.7601 cm^3
• Polarizability: 21.859499 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.162

Product Information

• Purity: 95%