ethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate

C21H13Cl2N3O2 — CID 122225998

IUPACethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H13Cl2N3O2/c1-2-28-21(27)14-10-19(13-8-7-12(22)9-16(13)23)26-18-6-4-3-5-17(18)25-20(26)15(14)11-24/h3-10H,2H2,1H3
InChIKeyXFQYYXUKZHRVFL-UHFFFAOYSA-N
MW410.26 g/mol
LogP5.51
Rot. Bonds3

About ethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate

ethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 122225998) has the molecular formula C21H13Cl2N3O2 and a molecular weight of 410.26 g/mol. Its IUPAC name is ethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate
PubChem CID122225998
Molecular FormulaC21H13Cl2N3O2
Molecular Weight410.26 g/mol
Exact Mass409.04
IUPAC Nameethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H13Cl2N3O2/c1-2-28-21(27)14-10-19(13-8-7-12(22)9-16(13)23)26-18-6-4-3-5-17(18)25-20(26)15(14)11-24/h3-10H,2H2,1H3
InChIKeyXFQYYXUKZHRVFL-UHFFFAOYSA-N
XLogP5.51
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.26
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate
CID 122225994
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
ethyl 5-chloro-2-cyano-3-sulfanylbenzoate
CID 134650984
1-amino-3-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 15210133
1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250626
ethyl 7-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11198460
1-amino-3-(5-chloro-2-hydroxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 137089119
ethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate
CID 998125
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,4-dichlorobenzoate
CID 135550399
ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate
CID 7250668
2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1113010
methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate
CID 3819362

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate (CID 122225998) is ethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of ethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is XFQYYXUKZHRVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O2/c1-2-28-21(27)14-10-19(13-8-7-12(22)9-16(13)23)26-18-6-4-3-5-17(18)25-20(26)15(14)11-24/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate?
ethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 410.26 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 122225998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).