2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile

C15H18ClN3 — CID 104715235

IUPAC2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile
SMILESCCCCCn1c(CCCl)nc2ccc(C#N)cc21
InChIInChI=1S/C15H18ClN3/c1-2-3-4-9-19-14-10-12(11-17)5-6-13(14)18-15(19)7-8-16/h5-6,10H,2-4,7-9H2,1H3
InChIKeyTVHPCYZMIGNIDZ-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.88
Rot. Bonds6

About 2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile

2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile (PubChem CID 104715235) has the molecular formula C15H18ClN3 and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile
PubChem CID104715235
Molecular FormulaC15H18ClN3
Molecular Weight275.78 g/mol
Exact Mass275.12
IUPAC Name2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile
SMILESCCCCCn1c(CCCl)nc2ccc(C#N)cc21
InChIInChI=1S/C15H18ClN3/c1-2-3-4-9-19-14-10-12(11-17)5-6-13(14)18-15(19)7-8-16/h5-6,10H,2-4,7-9H2,1H3
InChIKeyTVHPCYZMIGNIDZ-UHFFFAOYSA-N
XLogP3.88
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267
5-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]pentanamide
CID 106240486
2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile
CID 114943412
2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715732
2-butyl-3-methylbenzimidazole-5-carbonitrile
CID 104712322
3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
2-(2-chloroethyl)-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carbonitrile
CID 104715890
2-butyl-1-ethylbenzimidazole-5-carbonitrile
CID 65040583
2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile
CID 104715530
2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715900
N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide
CID 104715458
3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile
CID 44543222

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile (CID 104715235) is 2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile is CCCCCn1c(CCCl)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile?
The InChIKey is TVHPCYZMIGNIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3/c1-2-3-4-9-19-14-10-12(11-17)5-6-13(14)18-15(19)7-8-16/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile?
2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile has a molecular weight of 275.78 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 104715235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).