5-ethyl-2-isocyanatobenzonitrile

• ChemBase ID: 263508
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1(C#N)c(N=C=O)ccc(c1)CC
• Canonical SMILES: O=C=Nc1ccc(cc1C#N)CC
• InChI: InChI=1S/C10H8N2O/c1-2-8-3-4-10(12-7-13)9(5-8)6-11/h3-5H,2H2,1H3
• InChIKey: GEYORSKLFCXPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-isocyanatobenzonitrile
• IUPAC Traditional name: 5-ethyl-2-isocyanatobenzonitrile
• Synonyms: 5-ethyl-2-isocyanatobenzonitrile

Database IDs

• MDL Number: MFCD09042522
• PubChem SID: 164319418
• PubChem CID: 16768914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6968877
• LogD (pH = 7.4): 2.6968877
• Log P: 2.6968877
• Molar Refractivity: 50.4938 cm^3
• Polarizability: 18.073654 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.916

Product Information

• Purity: 95%