1-isocyanatonaphthalene

• ChemBase ID: 123297
• Molecular Formular: C11H7NO
• Molecular Mass: 169.17938
• Monoisotopic Mass: 169.05276385
• SMILES: C(=Nc1c2c(ccc1)cccc2)=O
• Canonical SMILES: O=C=Nc1cccc2c1cccc2
• InChI: InChI=1S/C11H7NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
• InChIKey: BDQNKCYCTYYMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatonaphthalene
• IUPAC Traditional name: naphthalene, 1-isocyanato-
• Synonyms: 1-isocyanatonaphthalene

Database IDs

• PubChem SID: 162217650
• PubChem CID: 66589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8722782
• LogD (pH = 7.4): 2.8722782
• Log P: 2.8722782
• Molar Refractivity: 51.5802 cm^3
• Polarizability: 20.189524 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true