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

C17H15N3O — CID 752162

IUPAC3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESC=C(C)Cc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O
InChIInChI=1S/C17H15N3O/c1-10(2)8-12-11(3)13(9-18)16-19-14-6-4-5-7-15(14)20(16)17(12)21/h4-7,19H,1,8H2,2-3H3
InChIKeyGHIMGENTIKHEIZ-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.08
Rot. Bonds2

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

3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 752162) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID752162
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESC=C(C)Cc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O
InChIInChI=1S/C17H15N3O/c1-10(2)8-12-11(3)13(9-18)16-19-14-6-4-5-7-15(14)20(16)17(12)21/h4-7,19H,1,8H2,2-3H3
InChIKeyGHIMGENTIKHEIZ-UHFFFAOYSA-N
XLogP3.08
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 708445
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
1-Hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 711253
2-(2-Hydroxyethyl)-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile
CID 373492
2-[({10-Cyano-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaen-11-yl}methyl)sulfanyl]propanoic acid
CID 3407389
3-methyl-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 16423013
5-Methyl-1-oxo-3-phenyl-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile
CID 2815149
1-Hydroxy-3-(methoxymethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 644517
3-(4-Cyano-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazol-2-yl)propanoic acid
CID 945617
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 752162) is 3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is C=C(C)Cc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O.
What is the InChIKey of 3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is GHIMGENTIKHEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-10(2)8-12-11(3)13(9-18)16-19-14-6-4-5-7-15(14)20(16)17(12)21/h4-7,19H,1,8H2,2-3H3.
What are the key properties of 3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 752162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).