Methyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate

C11H13FN2O5 — CID 88119645

IUPACmethyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate
SMILESCOC(=O)CONCC(C1=CC=C(C=C1)F)[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O5/c1-18-11(15)7-19-13-6-10(14(16)17)8-2-4-9(12)5-3-8/h2-5,10,13H,6-7H2,1H3
InChIKeyXFPNUYBXQWXDMI-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.40
Rot. Bonds7

About Methyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate

Methyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate (PubChem CID 88119645) has the molecular formula C11H13FN2O5 and a molecular weight of 272.23 g/mol. Its IUPAC name is methyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate.

Molecular Properties

Compound NameMethyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate
PubChem CID88119645
Molecular FormulaC11H13FN2O5
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Namemethyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate
SMILESCOC(=O)CONCC(C1=CC=C(C=C1)F)[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O5/c1-18-11(15)7-19-13-6-10(14(16)17)8-2-4-9(12)5-3-8/h2-5,10,13H,6-7H2,1H3
InChIKeyXFPNUYBXQWXDMI-UHFFFAOYSA-N
XLogP1.40
TPSA93.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity302

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate?
The IUPAC name of Methyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate (CID 88119645) is methyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate.
What is the SMILES notation for Methyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate?
The canonical SMILES for Methyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate is COC(=O)CONCC(C1=CC=C(C=C1)F)[N+](=O)[O-].
What is the InChIKey of Methyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate?
The InChIKey is XFPNUYBXQWXDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5/c1-18-11(15)7-19-13-6-10(14(16)17)8-2-4-9(12)5-3-8/h2-5,10,13H,6-7H2,1H3.
What are the key properties of Methyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate?
Methyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate has a molecular weight of 272.23 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-[[2-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate is sourced from PubChem (CID 88119645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).