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

C17H13N3O5 — CID 7696502

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C17H13N3O5/c1-11-2-4-12(5-3-11)17(22)25-10-16(21)19-15-7-6-14(20(23)24)8-13(15)9-18/h2-8H,10H2,1H3,(H,19,21)
InChIKeyYKXLAYSSDHCQMN-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.57
Rot. Bonds5

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

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate (PubChem CID 7696502) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
PubChem CID7696502
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C17H13N3O5/c1-11-2-4-12(5-3-11)17(22)25-10-16(21)19-15-7-6-14(20(23)24)8-13(15)9-18/h2-8H,10H2,1H3,(H,19,21)
InChIKeyYKXLAYSSDHCQMN-UHFFFAOYSA-N
XLogP2.57
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.57
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-hydroxybenzoate
CID 3973412
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172030
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7716713
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698532
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725827
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 3277103
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate (CID 7696502) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
The InChIKey is YKXLAYSSDHCQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-11-2-4-12(5-3-11)17(22)25-10-16(21)19-15-7-6-14(20(23)24)8-13(15)9-18/h2-8H,10H2,1H3,(H,19,21).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate has a molecular weight of 339.31 g/mol, XLogP of 2.57, 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] 4-methylbenzoate is sourced from PubChem (CID 7696502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).