ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate

C17H15N3O3 — CID 23033591

IUPACethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate
SMILESCCOC(=O)Cc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O
InChIInChI=1S/C17H15N3O3/c1-3-23-15(21)8-11-10(2)12(9-18)16-19-13-6-4-5-7-14(13)20(16)17(11)22/h4-7,19H,3,8H2,1-2H3
InChIKeyCBSJUDNCRIPUJF-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.07
Rot. Bonds3

About ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate

ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate (PubChem CID 23033591) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate
PubChem CID23033591
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Nameethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate
SMILESCCOC(=O)Cc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O
InChIInChI=1S/C17H15N3O3/c1-3-23-15(21)8-11-10(2)12(9-18)16-19-13-6-4-5-7-14(13)20(16)17(11)22/h4-7,19H,3,8H2,1-2H3
InChIKeyCBSJUDNCRIPUJF-UHFFFAOYSA-N
XLogP2.07
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate with MolForge

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Related Compounds

3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid
CID 945617
3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 2133307
2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71590672
2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 23033521
3-ethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 2114010
2-(2-ethyl-1,3-thiazol-4-yl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 23033628
ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate
CID 139033701
2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid
CID 135453667
ethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 162080469
2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135479225
ethyl 10H-indolo[1,2-a]benzimidazole-11-carboxylate
CID 102334118
ethyl 5-oxo-7H-benzimidazolo[1,2-a]quinoline-6-carboxylate
CID 122523532

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate?
The IUPAC name of ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate (CID 23033591) is ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate is CCOC(=O)Cc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O.
What is the InChIKey of ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate?
The InChIKey is CBSJUDNCRIPUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-3-23-15(21)8-11-10(2)12(9-18)16-19-13-6-4-5-7-14(13)20(16)17(11)22/h4-7,19H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate?
ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate has a molecular weight of 309.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate is sourced from PubChem (CID 23033591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).