1-(2-chloro-2-nitroethenyl)naphthalene

• ChemBase ID: 84180
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: [N+](=O)(/C(=C/c1cccc2c1cccc2)/Cl)[O-]
• Canonical SMILES: [O-][N+](=O)/C(=C/c1cccc2c1cccc2)/Cl
• InChI: InChI=1S/C12H8ClNO2/c13-12(14(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H
• InChIKey: MOLRZRMOKDVRCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00096447
• PubChem SID: 162071296
• PubChem CID: 5709487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.928236
• LogD (pH = 7.4): 3.928236
• Log P: 3.928236
• Molar Refractivity: 62.7338 cm^3
• Polarizability: 25.085941 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true