3-(3-methyl-1,2,4-oxadiazol-5-yl)benzonitrile

• ChemBase ID: 116029
• Molecular Formular: C10H7N3O
• Molecular Mass: 185.18208
• Monoisotopic Mass: 185.05891186
• SMILES: n1c(onc1C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1onc(n1)C
• InChI: InChI=1S/C10H7N3O/c1-7-12-10(14-13-7)9-4-2-3-8(5-9)6-11/h2-5H,1H3
• InChIKey: GKPPRWGCTPEQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)benzonitrile
• IUPAC Traditional name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)benzonitrile
• Synonyms: 3-(3-methyl-1,2,4-oxadiazol-5-yl)benzonitrile

Database IDs

• MDL Number: MFCD21091814
• PubChem SID: 162102182
• PubChem CID: 22339802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.210592
• LogD (pH = 7.4): 2.2105925
• Log P: 2.2105925
• Molar Refractivity: 62.1217 cm^3
• Polarizability: 19.309572 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.767

Product Information

• Purity: 95+%