4-(2-oxoimidazolidin-1-yl)benzonitrile

• ChemBase ID: 43720
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1c(ccc(c1)N1CCNC1=O)C#N
• Canonical SMILES: N#Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C10H9N3O/c11-7-8-1-3-9(4-2-8)13-6-5-12-10(13)14/h1-4H,5-6H2,(H,12,14)
• InChIKey: IPGJCVAKBVQPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxoimidazolidin-1-yl)benzonitrile
• IUPAC Traditional name: 4-(2-oxoimidazolidin-1-yl)benzonitrile
• Synonyms: 4-(2-Oxo-1-imidazolidinyl)benzenecarbonitrile; 4-(2-Oxoimidazolidin-1-yl)benzonitrile

Database IDs

• CAS Number: 144655-81-2
• MDL Number: MFCD08689735
• PubChem SID: 162048483
• PubChem CID: 19032628

CALCULATED PROPERTIES

• Acid pKa: 15.58525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.649724
• LogD (pH = 7.4): 0.649724
• Log P: 0.649724
• Molar Refractivity: 51.3629 cm^3
• Polarizability: 19.29328 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181 °C; 179-181°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%