2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile

C16H11ClIN3 — CID 104715345

IUPAC2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCCl)n(-c3ccc(I)cc3)c2c1
InChIInChI=1S/C16H11ClIN3/c17-8-7-16-20-14-6-1-11(10-19)9-15(14)21(16)13-4-2-12(18)3-5-13/h1-6,9H,7-8H2
InChIKeyUBPNGCWCCBBOHH-UHFFFAOYSA-N
MW407.64 g/mol
LogP4.28
Rot. Bonds3

About 2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile

2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile (PubChem CID 104715345) has the molecular formula C16H11ClIN3 and a molecular weight of 407.64 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile
PubChem CID104715345
Molecular FormulaC16H11ClIN3
Molecular Weight407.64 g/mol
Exact Mass406.97
IUPAC Name2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCCl)n(-c3ccc(I)cc3)c2c1
InChIInChI=1S/C16H11ClIN3/c17-8-7-16-20-14-6-1-11(10-19)9-15(14)21(16)13-4-2-12(18)3-5-13/h1-6,9H,7-8H2
InChIKeyUBPNGCWCCBBOHH-UHFFFAOYSA-N
XLogP4.28
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.64
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile
CID 115470947
3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile
CID 66080040
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-iodophenyl)benzimidazole
CID 66093008
2-(2-chloroethyl)-5-fluoro-1-(4-iodophenyl)benzimidazole
CID 43666862
2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267
2-(2-chloroethyl)-3-cyclopentylbenzimidazole-5-carbonitrile
CID 104715274
2-(2-chloroethyl)-3-(4-iodophenyl)-5-methoxyimidazo[4,5-b]pyridine
CID 115322637
3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile
CID 104780013
2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile
CID 104715235
2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile
CID 114943412
5-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]pentanamide
CID 106240486
2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715732

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile (CID 104715345) is 2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile is N#Cc1ccc2nc(CCCl)n(-c3ccc(I)cc3)c2c1.
What is the InChIKey of 2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile?
The InChIKey is UBPNGCWCCBBOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClIN3/c17-8-7-16-20-14-6-1-11(10-19)9-15(14)21(16)13-4-2-12(18)3-5-13/h1-6,9H,7-8H2.
What are the key properties of 2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile?
2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile has a molecular weight of 407.64 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).