[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate

C18H15N3O5 — CID 7796135

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1
InChIInChI=1S/C18H15N3O5/c1-11-3-5-15(12(2)7-11)18(23)26-10-17(22)20-16-6-4-14(21(24)25)8-13(16)9-19/h3-8H,10H2,1-2H3,(H,20,22)
InChIKeyBQFHWJGLFNSBPE-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.88
Rot. Bonds5

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate (PubChem CID 7796135) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
PubChem CID7796135
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1
InChIInChI=1S/C18H15N3O5/c1-11-3-5-15(12(2)7-11)18(23)26-10-17(22)20-16-6-4-14(21(24)25)8-13(16)9-19/h3-8H,10H2,1-2H3,(H,20,22)
InChIKeyBQFHWJGLFNSBPE-UHFFFAOYSA-N
XLogP2.88
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.88
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] 4-methylbenzoate
CID 7696502
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3973412
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490761
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172030
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7716713
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23761827
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698532
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 4618740

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate (CID 7796135) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The InChIKey is BQFHWJGLFNSBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-11-3-5-15(12(2)7-11)18(23)26-10-17(22)20-16-6-4-14(21(24)25)8-13(16)9-19/h3-8H,10H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate has a molecular weight of 353.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 7796135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).