5-nitronaphthalene-1-carbaldehyde

• ChemBase ID: 109233
• Molecular Formular: C11H7NO3
• Molecular Mass: 201.17818
• Monoisotopic Mass: 201.04259309
• SMILES: [O-][N+](=O)c1cccc2c1cccc2C=O
• Canonical SMILES: O=Cc1cccc2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C11H7NO3/c13-7-8-3-1-5-10-9(8)4-2-6-11(10)12(14)15/h1-7H
• InChIKey: JYJDWOKNSHADGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitronaphthalene-1-carbaldehyde
• IUPAC Traditional name: 5-nitronaphthalene-1-carbaldehyde
• Synonyms: 5-NITRO-1-NAPHTHALDEHYDE

Database IDs

• CAS Number: 6639-35-6
• PubChem SID: 162094952
• PubChem CID: 226046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.615209
• LogD (pH = 7.4): 2.615209
• Log P: 2.615209
• Molar Refractivity: 56.4169 cm^3
• Polarizability: 21.589731 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210304

MP Biomedicals Rare Chemical collection