2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile

C14H12ClN5O — CID 106420163

IUPAC2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile
SMILESCc1nc(CCn2c(CCl)nc3c(C#N)cccc32)no1
InChIInChI=1S/C14H12ClN5O/c1-9-17-12(19-21-9)5-6-20-11-4-2-3-10(8-16)14(11)18-13(20)7-15/h2-4H,5-7H2,1H3
InChIKeyXSGOXSJXELRZJS-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.58
Rot. Bonds4

About 2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile

2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile (PubChem CID 106420163) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile
PubChem CID106420163
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile
SMILESCc1nc(CCn2c(CCl)nc3c(C#N)cccc32)no1
InChIInChI=1S/C14H12ClN5O/c1-9-17-12(19-21-9)5-6-20-11-4-2-3-10(8-16)14(11)18-13(20)7-15/h2-4H,5-7H2,1H3
InChIKeyXSGOXSJXELRZJS-UHFFFAOYSA-N
XLogP2.58
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile
CID 104719634
2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
CID 106004632
2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile
CID 104719537
2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
CID 104719884
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole-4-carbonitrile
CID 104719790
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
CID 106005131
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile
CID 104719926

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile (CID 106420163) is 2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile is Cc1nc(CCn2c(CCl)nc3c(C#N)cccc32)no1.
What is the InChIKey of 2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile?
The InChIKey is XSGOXSJXELRZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c1-9-17-12(19-21-9)5-6-20-11-4-2-3-10(8-16)14(11)18-13(20)7-15/h2-4H,5-7H2,1H3.
What are the key properties of 2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile has a molecular weight of 301.74 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 106420163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).