3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile

C16H11ClIN3 — CID 66080040

IUPAC3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2c(CCCl)nc3cc(I)ccc32)c1
InChIInChI=1S/C16H11ClIN3/c17-7-6-16-20-14-9-12(18)4-5-15(14)21(16)13-3-1-2-11(8-13)10-19/h1-5,8-9H,6-7H2
InChIKeyOJHRLYAICFZMNC-UHFFFAOYSA-N
MW407.64 g/mol
LogP4.28
Rot. Bonds3

About 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile

3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile (PubChem CID 66080040) has the molecular formula C16H11ClIN3 and a molecular weight of 407.64 g/mol. Its IUPAC name is 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile
PubChem CID66080040
Molecular FormulaC16H11ClIN3
Molecular Weight407.64 g/mol
Exact Mass406.97
IUPAC Name3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2c(CCCl)nc3cc(I)ccc32)c1
InChIInChI=1S/C16H11ClIN3/c17-7-6-16-20-14-9-12(18)4-5-15(14)21(16)13-3-1-2-11(8-13)10-19/h1-5,8-9H,6-7H2
InChIKeyOJHRLYAICFZMNC-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

2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile
CID 104715345
3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile
CID 43667000
3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
CID 43660574
2-(2-chloroethyl)-5-iodo-1-thiophen-3-ylbenzimidazole
CID 66351083
2-(2-chloroethyl)-5-fluoro-1-(3-fluorophenyl)benzimidazole
CID 43666727
2-(2-chloroethyl)-5-fluoro-1-(4-iodophenyl)benzimidazole
CID 43666862
5-chloro-2-(chloromethyl)-1-(3-iodophenyl)benzimidazole
CID 43659702
7-chloro-2-(2-chloroethyl)-1-(3-iodophenyl)benzimidazole
CID 43666832
2-(chloromethyl)-5-fluoro-1-(3-iodophenyl)benzimidazole
CID 43660474
2-(2-chloroethyl)-1-(2,5-difluorophenyl)-5-iodobenzimidazole
CID 66079847
2-(2-chloroethyl)-1-(4-chloro-2-fluorophenyl)-5-iodobenzimidazole
CID 66082431
4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile
CID 115470947

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile?
The IUPAC name of 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile (CID 66080040) is 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile?
The canonical SMILES for 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile is N#Cc1cccc(-n2c(CCCl)nc3cc(I)ccc32)c1.
What is the InChIKey of 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile?
The InChIKey is OJHRLYAICFZMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClIN3/c17-7-6-16-20-14-9-12(18)4-5-15(14)21(16)13-3-1-2-11(8-13)10-19/h1-5,8-9H,6-7H2.
What are the key properties of 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile?
3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile 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 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile is sourced from PubChem (CID 66080040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).