2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile

C16H20ClN3 — CID 106330378

IUPAC2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile
SMILESCCC(C)(CC)n1c(C(C)Cl)nc2ccc(C#N)cc21
InChIInChI=1S/C16H20ClN3/c1-5-16(4,6-2)20-14-9-12(10-18)7-8-13(14)19-15(20)11(3)17/h7-9,11H,5-6H2,1-4H3
InChIKeyGSEGZSGZJDLKFF-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.74
Rot. Bonds4

About 2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile

2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile (PubChem CID 106330378) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile
PubChem CID106330378
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile
SMILESCCC(C)(CC)n1c(C(C)Cl)nc2ccc(C#N)cc21
InChIInChI=1S/C16H20ClN3/c1-5-16(4,6-2)20-14-9-12(10-18)7-8-13(14)19-15(20)11(3)17/h7-9,11H,5-6H2,1-4H3
InChIKeyGSEGZSGZJDLKFF-UHFFFAOYSA-N
XLogP4.74
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.74
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

2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
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-(4-methylphenyl)benzimidazole-5-carbonitrile
CID 104715383
2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715923
2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile
CID 104715809
2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile
CID 104715949
2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile
CID 104715834
2-(1-chloroethyl)-3-[(2-methylcyclopentyl)methyl]benzimidazole-5-carbonitrile
CID 107419733
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile (CID 106330378) is 2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile is CCC(C)(CC)n1c(C(C)Cl)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile?
The InChIKey is GSEGZSGZJDLKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-5-16(4,6-2)20-14-9-12(10-18)7-8-13(14)19-15(20)11(3)17/h7-9,11H,5-6H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile has a molecular weight of 289.81 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 106330378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).