4-(2-nitroethenyl)pyridine; acetic acid

• ChemBase ID: 276943
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: [N+](=O)(/C=C/c1ccncc1)[O-].C(=O)(O)C
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccncc1.CC(=O)O
• InChI: InChI=1S/C7H6N2O2.C2H4O2/c10-9(11)6-3-7-1-4-8-5-2-7;1-2(3)4/h1-6H;1H3,(H,3,4)
• InChIKey: YDCXYSDQNVDNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-nitroethenyl)pyridine; acetic acid
• IUPAC Traditional name: 4-(2-nitroethenyl)pyridine; acetic acid
• Synonyms: 4-(2-nitroethenyl)pyridine; acetic acid

Database IDs

• MDL Number: MFCD19686276
• PubChem SID: 164332853
• PubChem CID: 54594437

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8474219
• LogD (pH = 7.4): 0.90881866
• Log P: 0.9096756
• Molar Refractivity: 39.8914 cm^3
• Polarizability: 14.864228 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.722

Product Information

• Purity: 95%