[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate

C15H10N4O5 — CID 7889746

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccncc1
InChIInChI=1S/C15H10N4O5/c16-8-11-7-12(19(22)23)1-2-13(11)18-14(20)9-24-15(21)10-3-5-17-6-4-10/h1-7H,9H2,(H,18,20)
InChIKeyXLRBKPXXXOEQBS-UHFFFAOYSA-N
MW326.27 g/mol
LogP1.66
Rot. Bonds5

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 7889746) has the molecular formula C15H10N4O5 and a molecular weight of 326.27 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID7889746
Molecular FormulaC15H10N4O5
Molecular Weight326.27 g/mol
Exact Mass326.07
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccncc1
InChIInChI=1S/C15H10N4O5/c16-8-11-7-12(19(22)23)1-2-13(11)18-14(20)9-24-15(21)10-3-5-17-6-4-10/h1-7H,9H2,(H,18,20)
InChIKeyXLRBKPXXXOEQBS-UHFFFAOYSA-N
XLogP1.66
TPSA135.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 51.66
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-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3973412
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[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] 2,3-dimethylquinoxaline-6-carboxylate
CID 7716713
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725827
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4186820
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate (CID 7889746) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccncc1.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is XLRBKPXXXOEQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O5/c16-8-11-7-12(19(22)23)1-2-13(11)18-14(20)9-24-15(21)10-3-5-17-6-4-10/h1-7H,9H2,(H,18,20).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 326.27 g/mol, XLogP of 1.66, 5 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] pyridine-4-carboxylate is sourced from PubChem (CID 7889746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).