methyl 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate

C11H13FN2O5 — CID 86219137

IUPACmethyl 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate
SMILESCOC(=O)CONC(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C11H13FN2O5/c1-18-11(15)7-19-13-10(6-14(16)17)8-2-4-9(12)5-3-8/h2-5,10,13H,6-7H2,1H3
InChIKeySDZCGRRCZBCEPF-UHFFFAOYSA-N
MW272.23 g/mol
LogP0.84
Rot. Bonds7

About methyl 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate

methyl 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate (PubChem CID 86219137) has the molecular formula C11H13FN2O5 and a molecular weight of 272.23 g/mol. Its IUPAC name is methyl 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate
PubChem CID86219137
Molecular FormulaC11H13FN2O5
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Namemethyl 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate
SMILESCOC(=O)CONC(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C11H13FN2O5/c1-18-11(15)7-19-13-10(6-14(16)17)8-2-4-9(12)5-3-8/h2-5,10,13H,6-7H2,1H3
InChIKeySDZCGRRCZBCEPF-UHFFFAOYSA-N
XLogP0.84
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate?
The IUPAC name of methyl 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate (CID 86219137) is methyl 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate.
What is the SMILES notation for methyl 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate?
The canonical SMILES for methyl 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate is COC(=O)CONC(C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate?
The InChIKey is SDZCGRRCZBCEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5/c1-18-11(15)7-19-13-10(6-14(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-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate?
methyl 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate has a molecular weight of 272.23 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetate is sourced from PubChem (CID 86219137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).