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

C12H11N3O6 — CID 7776210

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H11N3O6/c1-20-7-12(17)21-6-11(16)14-10-3-2-9(15(18)19)4-8(10)5-13/h2-4H,6-7H2,1H3,(H,14,16)
InChIKeyRRSZVEOOTCEALE-UHFFFAOYSA-N
MW293.24 g/mol
LogP0.59
Rot. Bonds6

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

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate (PubChem CID 7776210) has the molecular formula C12H11N3O6 and a molecular weight of 293.24 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
PubChem CID7776210
Molecular FormulaC12H11N3O6
Molecular Weight293.24 g/mol
Exact Mass293.06
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H11N3O6/c1-20-7-12(17)21-6-11(16)14-10-3-2-9(15(18)19)4-8(10)5-13/h2-4H,6-7H2,1H3,(H,14,16)
InChIKeyRRSZVEOOTCEALE-UHFFFAOYSA-N
XLogP0.59
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3973412
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7235175
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490761
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725827
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172030
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698532
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718394
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7716713

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate (CID 7776210) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate is COCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
The InChIKey is RRSZVEOOTCEALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6/c1-20-7-12(17)21-6-11(16)14-10-3-2-9(15(18)19)4-8(10)5-13/h2-4H,6-7H2,1H3,(H,14,16).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate has a molecular weight of 293.24 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate is sourced from PubChem (CID 7776210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).