3-nitronaphthalene-1-carboxylic acid

• ChemBase ID: 282335
• Molecular Formular: C11H7NO4
• Molecular Mass: 217.17758
• Monoisotopic Mass: 217.03750771
• SMILES: [N+](=O)(c1cc(C(=O)O)c2c(c1)cccc2)[O-]
• Canonical SMILES: OC(=O)c1cc(cc2c1cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H7NO4/c13-11(14)10-6-8(12(15)16)5-7-3-1-2-4-9(7)10/h1-6H,(H,13,14)
• InChIKey: JTNZIGOFCKHWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 3-nitronaphthalene-1-carboxylic acid
• Synonyms: 3-nitronaphthalene-1-carboxylic acid; 3-Nitro-naphthalene-1-carboxylic acid

Database IDs

• CAS Number: 4507-84-0
• MDL Number: MFCD01463393
• PubChem SID: 180667866
• PubChem CID: 230772

CALCULATED PROPERTIES

• Acid pKa: 3.0329444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12783034
• LogD (pH = 7.4): -0.91025877
• Log P: 2.5602896
• Molar Refractivity: 56.0849 cm^3
• Polarizability: 22.030334 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.012

Product Information

• Purity: 95%; 97%