2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile

C16H18ClN3O — CID 104719543

IUPAC2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCCl)n2CCC1CCCO1
InChIInChI=1S/C16H18ClN3O/c17-8-6-15-19-16-12(11-18)3-1-5-14(16)20(15)9-7-13-4-2-10-21-13/h1,3,5,13H,2,4,6-10H2
InChIKeyJDSGHVFLJAQFCN-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.26
Rot. Bonds5

About 2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile

2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile (PubChem CID 104719543) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile
PubChem CID104719543
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCCl)n2CCC1CCCO1
InChIInChI=1S/C16H18ClN3O/c17-8-6-15-19-16-12(11-18)3-1-5-14(16)20(15)9-7-13-4-2-10-21-13/h1,3,5,13H,2,4,6-10H2
InChIKeyJDSGHVFLJAQFCN-UHFFFAOYSA-N
XLogP3.26
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile
CID 104719797
2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719840
2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile
CID 113445072
2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile
CID 104719349
2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile
CID 104763364
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile
CID 104719711
2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile
CID 106420163
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
4-chloro-2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole
CID 104838360
1-[2-(oxolan-2-yl)ethyl]-2-propylbenzimidazole
CID 116626992
2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719842
2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719425

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile (CID 104719543) is 2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(CCCl)n2CCC1CCCO1.
What is the InChIKey of 2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile?
The InChIKey is JDSGHVFLJAQFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-8-6-15-19-16-12(11-18)3-1-5-14(16)20(15)9-7-13-4-2-10-21-13/h1,3,5,13H,2,4,6-10H2.
What are the key properties of 2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile?
2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile has a molecular weight of 303.79 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).