methyl 4-(dimethylamino)-3-nitrobenzoate

• ChemBase ID: 123488
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: c1([N+](=O)[O-])c(ccc(c1)C(=O)OC)N(C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C
• InChI: InChI=1S/C10H12N2O4/c1-11(2)8-5-4-7(10(13)16-3)6-9(8)12(14)15/h4-6H,1-3H3
• InChIKey: UHUDTAQUGQEPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(dimethylamino)-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-(dimethylamino)-3-nitrobenzoate
• Synonyms: methyl 4-(dimethylamino)-3-nitrobenzoate

Database IDs

• PubChem SID: 162217841
• PubChem CID: 15528789

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0247505
• LogD (pH = 7.4): 2.0247507
• Log P: 2.0247507
• Molar Refractivity: 59.8366 cm^3
• Polarizability: 21.513966 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true