[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate

C11H11FN2O6 — CID 7776180

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN2O6/c1-19-6-11(16)20-5-10(15)13-7-2-3-8(12)9(4-7)14(17)18/h2-4H,5-6H2,1H3,(H,13,15)
InChIKeyGLBPWZWTKBHEGW-UHFFFAOYSA-N
MW286.22 g/mol
LogP0.86
Rot. Bonds6

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate (PubChem CID 7776180) has the molecular formula C11H11FN2O6 and a molecular weight of 286.22 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
PubChem CID7776180
Molecular FormulaC11H11FN2O6
Molecular Weight286.22 g/mol
Exact Mass286.06
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN2O6/c1-19-6-11(16)20-5-10(15)13-7-2-3-8(12)9(4-7)14(17)18/h2-4H,5-6H2,1H3,(H,13,15)
InChIKeyGLBPWZWTKBHEGW-UHFFFAOYSA-N
XLogP0.86
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 50.86
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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Related Compounds

2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7234836
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354895
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46695161
N-(4-fluoro-3-nitrophenyl)-2-(3-methoxyphenoxy)acetamide
CID 112787411
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2444874
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2715742
2-(4-chloro-2,6-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 9212730
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715186

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate (CID 7776180) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate is COCC(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
The InChIKey is GLBPWZWTKBHEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O6/c1-19-6-11(16)20-5-10(15)13-7-2-3-8(12)9(4-7)14(17)18/h2-4H,5-6H2,1H3,(H,13,15).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate has a molecular weight of 286.22 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate is sourced from PubChem (CID 7776180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).