1-iodonaphthalene-2-carbonitrile

• ChemBase ID: 242231
• Molecular Formular: C11H6IN
• Molecular Mass: 279.07651
• Monoisotopic Mass: 278.9544972
• SMILES: c1(c(C#N)ccc2c1cccc2)I
• Canonical SMILES: N#Cc1ccc2c(c1I)cccc2
• InChI: InChI=1S/C11H6IN/c12-11-9(7-13)6-5-8-3-1-2-4-10(8)11/h1-6H
• InChIKey: ZZUXSFPDEOPEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodonaphthalene-2-carbonitrile
• IUPAC Traditional name: 1-iodonaphthalene-2-carbonitrile
• Synonyms: 1-iodonaphthalene-2-carbonitrile

Database IDs

• MDL Number: MFCD18411476
• PubChem SID: 164298141
• PubChem CID: 71756968

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7477632
• LogD (pH = 7.4): 3.7477632
• Log P: 3.7477632
• Molar Refractivity: 61.5923 cm^3
• Polarizability: 24.627583 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.872

Product Information

• Purity: 95%