1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C15H12ClN3 — CID 142668218

IUPAC1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(C(C)Cl)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C15H12ClN3/c1-9-7-14(10(2)16)19-13-6-4-3-5-12(13)18-15(19)11(9)8-17/h3-7,10H,1-2H3
InChIKeyAWUNGPYCRUYLNI-UHFFFAOYSA-N
MW269.74 g/mol
LogP3.97
Rot. Bonds1

About 1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 142668218) has the molecular formula C15H12ClN3 and a molecular weight of 269.74 g/mol. Its IUPAC name is 1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID142668218
Molecular FormulaC15H12ClN3
Molecular Weight269.74 g/mol
Exact Mass269.07
IUPAC Name1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(C(C)Cl)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C15H12ClN3/c1-9-7-14(10(2)16)19-13-6-4-3-5-12(13)18-15(19)11(9)8-17/h3-7,10H,1-2H3
InChIKeyAWUNGPYCRUYLNI-UHFFFAOYSA-N
XLogP3.97
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 88919839
1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3824744
3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133311885
1-(benzotriazol-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259127
3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4271577
3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 24592266
1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 950637
1-amino-3-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 15210133
3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 726802
1-[2-(dimethylamino)ethyl-methylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133356127
1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4157319
1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3274860

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 142668218) is 1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(C(C)Cl)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is AWUNGPYCRUYLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3/c1-9-7-14(10(2)16)19-13-6-4-3-5-12(13)18-15(19)11(9)8-17/h3-7,10H,1-2H3.
What are the key properties of 1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 269.74 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 142668218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).