2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile

C17H20ClN3 — CID 104719729

IUPAC2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile
SMILESCCC(CC1CC1)n1c(CCCl)nc2c(C#N)cccc21
InChIInChI=1S/C17H20ClN3/c1-2-14(10-12-6-7-12)21-15-5-3-4-13(11-19)17(15)20-16(21)8-9-18/h3-5,12,14H,2,6-10H2,1H3
InChIKeyINGUQTDELWWZQC-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.44
Rot. Bonds6

About 2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile

2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile (PubChem CID 104719729) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile
PubChem CID104719729
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile
SMILESCCC(CC1CC1)n1c(CCCl)nc2c(C#N)cccc21
InChIInChI=1S/C17H20ClN3/c1-2-14(10-12-6-7-12)21-15-5-3-4-13(11-19)17(15)20-16(21)8-9-18/h3-5,12,14H,2,6-10H2,1H3
InChIKeyINGUQTDELWWZQC-UHFFFAOYSA-N
XLogP4.44
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.44
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

1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile
CID 104719626
2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile
CID 104719797
2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile
CID 113445072
2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile
CID 104719479
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile
CID 104763364
1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718423
2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719840
2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104719543
2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile
CID 104719849
6-bromo-2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)-5-fluorobenzimidazole
CID 116739125

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile (CID 104719729) is 2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile is CCC(CC1CC1)n1c(CCCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile?
The InChIKey is INGUQTDELWWZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-2-14(10-12-6-7-12)21-15-5-3-4-13(11-19)17(15)20-16(21)8-9-18/h3-5,12,14H,2,6-10H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile?
2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile has a molecular weight of 301.82 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).