1-(2-nitroethenyl)naphthalene

• ChemBase ID: 285088
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: [N+](=O)(/C=C/c1c2c(ccc1)cccc2)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cccc2c1cccc2
• InChI: InChI=1S/C12H9NO2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9H
• InChIKey: HNRGHIXNKWOUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitroethenyl)naphthalene
• IUPAC Traditional name: 1-(2-nitroethenyl)naphthalene
• Synonyms: 1-(2-nitroethenyl)naphthalene

Database IDs

• MDL Number: MFCD00053040
• PubChem SID: 180670619
• PubChem CID: 5381679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1168249
• LogD (pH = 7.4): 3.1168249
• Log P: 3.1168249
• Molar Refractivity: 58.4985 cm^3
• Polarizability: 23.273672 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 3.393

Product Information

• Purity: 95%