ethyl 4-(methylamino)-3-nitrobenzoate

• ChemBase ID: 287236
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: O=C(OCC)c1ccc(NC)c([N+](=O)[O-])c1
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])NC
• InChI: InChI=1S/C10H12N2O4/c1-3-16-10(13)7-4-5-8(11-2)9(6-7)12(14)15/h4-6,11H,3H2,1-2H3
• InChIKey: VBBWOFYWXQZACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(methylamino)-3-nitrobenzoate
• IUPAC Traditional name: ethyl 4-(methylamino)-3-nitrobenzoate
• Synonyms: Ethyl 4-(methylamino)-3-nitrobenzoate

Database IDs

• CAS Number: 71254-71-2
• PubChem SID: 180672767
• PubChem CID: 12493881

CALCULATED PROPERTIES

• Acid pKa: 14.300236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3962932
• LogD (pH = 7.4): 2.396293
• Log P: 2.3962932
• Molar Refractivity: 59.3462 cm^3
• Polarizability: 21.51457 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%