ethyl 3-amino-2-nitrobenzoate

• ChemBase ID: 288547
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: O=C(OCC)c1cccc(N)c1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(cccc1N)C(=O)OCC
• InChI: InChI=1S/C9H10N2O4/c1-2-15-9(12)6-4-3-5-7(10)8(6)11(13)14/h3-5H,2,10H2,1H3
• InChIKey: IJNYIIHVEXLJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-2-nitrobenzoate
• IUPAC Traditional name: ethyl 3-amino-2-nitrobenzoate
• Synonyms: Ethyl 3-amino-2-nitrobenzoate

Database IDs

• CAS Number: 193014-01-6
• PubChem SID: 180674078
• PubChem CID: 18315537

CALCULATED PROPERTIES

• Acid pKa: 14.183301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.094589
• LogD (pH = 7.4): 2.094589
• Log P: 2.094589
• Molar Refractivity: 53.8528 cm^3
• Polarizability: 19.697226 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%