2-(3-nitropyridin-2-yl)acetic acid

• ChemBase ID: 293020
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: OC(=O)Cc1ncccc1[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c10-7(11)4-5-6(9(12)13)2-1-3-8-5/h1-3H,4H2,(H,10,11)
• InChIKey: YCDCTYHGROLWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitropyridin-2-yl)acetic acid
• IUPAC Traditional name: (3-nitropyridin-2-yl)acetic acid
• Synonyms: 2-(3-Nitropyridin-2-yl)acetic acid

Database IDs

• CAS Number: 1214374-87-4
• PubChem SID: 180678551
• PubChem CID: 19691267

CALCULATED PROPERTIES

• Acid pKa: 2.7782102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9410232
• LogD (pH = 7.4): -2.7765925
• Log P: 0.7191562
• Molar Refractivity: 41.1572 cm^3
• Polarizability: 15.677633 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%