3-(propan-2-yl)-1,2-oxazole-5-carbonitrile

• ChemBase ID: 58591
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1c(cc(o1)C#N)C(C)C
• Canonical SMILES: N#Cc1onc(c1)C(C)C
• InChI: InChI=1S/C7H8N2O/c1-5(2)7-3-6(4-8)10-9-7/h3,5H,1-2H3
• InChIKey: CFWJELPCJZDRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-1,2-oxazole-5-carbonitrile
• IUPAC Traditional name: 3-isopropyl-1,2-oxazole-5-carbonitrile
• Synonyms: 3-Isopropylisoxazole-5-carbonitrile; 3-isopropyl-5-isoxazolecarbonitrile

Database IDs

• CAS Number: 1217862-28-6
• MDL Number: MFCD15146531
• PubChem SID: 162063354
• PubChem CID: 46318392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4887797
• LogD (pH = 7.4): 1.4887809
• Log P: 1.4887809
• Molar Refractivity: 36.892 cm^3
• Polarizability: 13.619632 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false