methyl 4-(morpholin-4-yl)-3-nitrobenzoate

• ChemBase ID: 123105
• Molecular Formular: C12H14N2O5
• Molecular Mass: 266.24996
• Monoisotopic Mass: 266.09027156
• SMILES: c1([N+](=O)[O-])c(N2CCOCC2)ccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C12H14N2O5/c1-18-12(15)9-2-3-10(11(8-9)14(16)17)13-4-6-19-7-5-13/h2-3,8H,4-7H2,1H3
• InChIKey: HPZLCXOOZSLFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(morpholin-4-yl)-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-(morpholin-4-yl)-3-nitrobenzoate
• Synonyms: methyl 4-morpholino-3-nitrobenzoate

Database IDs

• PubChem SID: 162217458
• PubChem CID: 2879154

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8062503
• LogD (pH = 7.4): 1.8062503
• Log P: 1.8062503
• Molar Refractivity: 68.9111 cm^3
• Polarizability: 25.199583 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true