3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile

C14H16ClN3 — CID 113444555

IUPAC3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
SMILESCCCCn1c(C(C)Cl)nc2ccc(C#N)cc21
InChIInChI=1S/C14H16ClN3/c1-3-4-7-18-13-8-11(9-16)5-6-12(13)17-14(18)10(2)15/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyRWKZKYNHVNQISH-UHFFFAOYSA-N
MW261.76 g/mol
LogP4.01
Rot. Bonds4

About 3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile

3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile (PubChem CID 113444555) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
PubChem CID113444555
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
SMILESCCCCn1c(C(C)Cl)nc2ccc(C#N)cc21
InChIInChI=1S/C14H16ClN3/c1-3-4-7-18-13-8-11(9-16)5-6-12(13)17-14(18)10(2)15/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyRWKZKYNHVNQISH-UHFFFAOYSA-N
XLogP4.01
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 54.01
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-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715923
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466
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-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile
CID 104715235
2-(1-chloroethyl)-3-[(2-methylcyclopentyl)methyl]benzimidazole-5-carbonitrile
CID 107419733
3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile
CID 44543222
2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile
CID 104715809
2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715901

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile (CID 113444555) is 3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile is CCCCn1c(C(C)Cl)nc2ccc(C#N)cc21.
What is the InChIKey of 3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile?
The InChIKey is RWKZKYNHVNQISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-3-4-7-18-13-8-11(9-16)5-6-12(13)17-14(18)10(2)15/h5-6,8,10H,3-4,7H2,1-2H3.
What are the key properties of 3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile?
3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile has a molecular weight of 261.76 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 113444555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).