2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C16H12N4O — CID 3157191

IUPAC2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC#N)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C16H12N4O/c1-10-11(5-4-8-17)16(21)20-14-7-3-2-6-13(14)19-15(20)12(10)9-18/h2-3,6-7,19H,4-5H2,1H3
InChIKeyJNULUEAMHRXPCE-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.42
Rot. Bonds2

About 2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3157191) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3157191
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC#N)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C16H12N4O/c1-10-11(5-4-8-17)16(21)20-14-7-3-2-6-13(14)19-15(20)12(10)9-18/h2-3,6-7,19H,4-5H2,1H3
InChIKeyJNULUEAMHRXPCE-UHFFFAOYSA-N
XLogP2.42
TPSA84.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3157191) is 2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(CCC#N)c(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is JNULUEAMHRXPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-10-11(5-4-8-17)16(21)20-14-7-3-2-6-13(14)19-15(20)12(10)9-18/h2-3,6-7,19H,4-5H2,1H3.
What are the key properties of 2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethyl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3157191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).