[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate

C11H11ClN2O6 — CID 8015310

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H11ClN2O6/c1-19-6-11(16)20-5-10(15)13-9-3-2-7(14(17)18)4-8(9)12/h2-4H,5-6H2,1H3,(H,13,15)
InChIKeyQKOKVFXQJOABGO-UHFFFAOYSA-N
MW302.67 g/mol
LogP1.38
Rot. Bonds6

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate (PubChem CID 8015310) has the molecular formula C11H11ClN2O6 and a molecular weight of 302.67 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
PubChem CID8015310
Molecular FormulaC11H11ClN2O6
Molecular Weight302.67 g/mol
Exact Mass302.03
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H11ClN2O6/c1-19-6-11(16)20-5-10(15)13-9-3-2-7(14(17)18)4-8(9)12/h2-4H,5-6H2,1H3,(H,13,15)
InChIKeyQKOKVFXQJOABGO-UHFFFAOYSA-N
XLogP1.38
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 51.38
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-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844670
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8527070
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 7840698
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509958
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31654745
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523956
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18226281

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate (CID 8015310) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate is COCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
The InChIKey is QKOKVFXQJOABGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O6/c1-19-6-11(16)20-5-10(15)13-9-3-2-7(14(17)18)4-8(9)12/h2-4H,5-6H2,1H3,(H,13,15).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate has a molecular weight of 302.67 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate is sourced from PubChem (CID 8015310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).