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

C11H11ClN2O6 — CID 4694254

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O6/c1-19-6-11(16)20-5-10(15)13-8-3-2-7(12)4-9(8)14(17)18/h2-4H,5-6H2,1H3,(H,13,15)
InChIKeyUXIDOUQQPUXGFZ-UHFFFAOYSA-N
MW302.67 g/mol
LogP1.38
Rot. Bonds6

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxyacetate (PubChem CID 4694254) has the molecular formula C11H11ClN2O6 and a molecular weight of 302.67 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxyacetate
PubChem CID4694254
Molecular FormulaC11H11ClN2O6
Molecular Weight302.67 g/mol
Exact Mass302.03
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O6/c1-19-6-11(16)20-5-10(15)13-8-3-2-7(12)4-9(8)14(17)18/h2-4H,5-6H2,1H3,(H,13,15)
InChIKeyUXIDOUQQPUXGFZ-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-Chloro-5-nitroanilino)-2-oxoethyl] propanoate
CID 2357144
[2-(5-Chloro-2-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 24687325
[2-(5-Chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 24980796
n-(5-Chloro-2-nitrophenyl)acetamide
CID 224170
Ethyl N-(4-chloro-2-nitrophenyl)carbamate
CID 2790328
[2-(2-Chloro-5-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 2642069
N-(2-chloro-4-nitrophenyl)-2-ethoxyacetamide
CID 2947175
[2-(5-Chloro-2-nitroanilino)-2-oxoethyl] butanoate
CID 3306964
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 4969079
2-Quinoxalinecarboxylic acid, 7-chloro-3-ethyl-, 2-ethoxy-2-oxoethyl ester, 1,4-dioxide
CID 3012508
Glycine, N-(4,5-dichloro-2-nitrophenyl)-, ethyl ester
CID 56120
N-(4-chloro-2-nitrophenyl)-2,2-dimethylpropanamide
CID 4384446

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxyacetate (CID 4694254) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxyacetate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxyacetate is COCC(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
The InChIKey is UXIDOUQQPUXGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O6/c1-19-6-11(16)20-5-10(15)13-8-3-2-7(12)4-9(8)14(17)18/h2-4H,5-6H2,1H3,(H,13,15).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
[2-(4-chloro-2-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-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxyacetate is sourced from PubChem (CID 4694254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).