2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile

C12H12ClN3 — CID 104715265

IUPAC2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
SMILESCCn1c(C(C)Cl)nc2ccc(C#N)cc21
InChIInChI=1S/C12H12ClN3/c1-3-16-11-6-9(7-14)4-5-10(11)15-12(16)8(2)13/h4-6,8H,3H2,1-2H3
InChIKeyTVCCZYRFAORSGN-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.23
Rot. Bonds2

About 2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile

2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile (PubChem CID 104715265) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
PubChem CID104715265
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
SMILESCCn1c(C(C)Cl)nc2ccc(C#N)cc21
InChIInChI=1S/C12H12ClN3/c1-3-16-11-6-9(7-14)4-5-10(11)15-12(16)8(2)13/h4-6,8H,3H2,1-2H3
InChIKeyTVCCZYRFAORSGN-UHFFFAOYSA-N
XLogP3.23
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.23
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

3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466
2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715923
2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 104715308
2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carbonitrile
CID 104715583
2-(1-chloroethyl)-3-[(4-methylthiophen-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715892
2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile
CID 106330378
2-(1-chloroethyl)-3-[(2-methylcyclopentyl)methyl]benzimidazole-5-carbonitrile
CID 107419733
1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040248
2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715901
2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile
CID 104715623
2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile (CID 104715265) is 2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile is CCn1c(C(C)Cl)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile?
The InChIKey is TVCCZYRFAORSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-3-16-11-6-9(7-14)4-5-10(11)15-12(16)8(2)13/h4-6,8H,3H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile has a molecular weight of 233.70 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 104715265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).