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

C20H15N3O — CID 708445

IUPAC2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccccc2)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C20H15N3O/c1-13-15(11-14-7-3-2-4-8-14)20(24)23-18-10-6-5-9-17(18)22-19(23)16(13)12-21/h2-10,22H,11H2,1H3
InChIKeyJTNIGYIUHJSPQA-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.55
Rot. Bonds2

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

2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 708445) has the molecular formula C20H15N3O and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID708445
Molecular FormulaC20H15N3O
Molecular Weight313.36 g/mol
Exact Mass313.12
IUPAC Name2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccccc2)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C20H15N3O/c1-13-15(11-14-7-3-2-4-8-14)20(24)23-18-10-6-5-9-17(18)22-19(23)16(13)12-21/h2-10,22H,11H2,1H3
InChIKeyJTNIGYIUHJSPQA-UHFFFAOYSA-N
XLogP3.55
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

11-Ethyl-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
CID 2114010
1,5-Dihydro-3-methyl-1-oxopyrido(1,2-a)benzimidazole-4-carbonitrile
CID 613997
3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 752162
5-Methyl-1-oxo-3-phenyl-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile
CID 2815149
1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 855050
2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 2133311
3a-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
CID 368710
benzimidazo[1,2-b]isoquinolin-11(5H)-one
CID 674157
3-Methyl-1-oxo-2-pentyl-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile
CID 2133307
3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 703093
2-cyano-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-N-phenylacetamide
CID 5401069
4-Hydroxy-2-methyl-3-[(4-methylphenyl)methyl]-5-hydropyridino[1,2-a]benzimidaz olecarbonitrile
CID 1397732

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 708445) is 2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(Cc2ccccc2)c(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is JTNIGYIUHJSPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O/c1-13-15(11-14-7-3-2-4-8-14)20(24)23-18-10-6-5-9-17(18)22-19(23)16(13)12-21/h2-10,22H,11H2,1H3.
What are the key properties of 2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 313.36 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 708445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).