9-(2-nitroethenyl)anthracene

• ChemBase ID: 137077
• Molecular Formular: C16H11NO2
• Molecular Mass: 249.26404
• Monoisotopic Mass: 249.0789786
• SMILES: c1ccc2c(c1)cc1ccccc1c2/C=C/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C16H11NO2/c18-17(19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-11H
• InChIKey: GYOMWYPUMGJROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-nitroethenyl)anthracene
• IUPAC Traditional name: 9-(2-nitroethenyl)anthracene
• Synonyms: 9-(2-Nitrovinyl)anthracene; 9-(2-硝基乙烯基)蒽

Database IDs

• CAS Number: 58349-77-2
• MDL Number: MFCD00003577
• PubChem SID: 162231342
• PubChem CID: 687332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1063013
• LogD (pH = 7.4): 4.1063013
• Log P: 4.1063013
• Molar Refractivity: 74.9487 cm^3
• Polarizability: 30.880497 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C16H11NO2