3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile

C16H11Cl2N3 — CID 43667000

IUPAC3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2c(CCCl)nc3cccc(Cl)c32)c1
InChIInChI=1S/C16H11Cl2N3/c17-8-7-15-20-14-6-2-5-13(18)16(14)21(15)12-4-1-3-11(9-12)10-19/h1-6,9H,7-8H2
InChIKeyHQOFBOVYOMNJEH-UHFFFAOYSA-N
MW316.19 g/mol
LogP4.33
Rot. Bonds3

About 3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile

3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile (PubChem CID 43667000) has the molecular formula C16H11Cl2N3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile
PubChem CID43667000
Molecular FormulaC16H11Cl2N3
Molecular Weight316.19 g/mol
Exact Mass315.03
IUPAC Name3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2c(CCCl)nc3cccc(Cl)c32)c1
InChIInChI=1S/C16H11Cl2N3/c17-8-7-15-20-14-6-2-5-13(18)16(14)21(15)12-4-1-3-11(9-12)10-19/h1-6,9H,7-8H2
InChIKeyHQOFBOVYOMNJEH-UHFFFAOYSA-N
XLogP4.33
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 54.33
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

7-chloro-2-(2-chloroethyl)-1-(3-iodophenyl)benzimidazole
CID 43666832
7-chloro-2-(2-chloroethyl)-1-(3,4-difluorophenyl)benzimidazole
CID 43666940
3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile
CID 66080040
7-chloro-2-(2-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole
CID 43667107
7-chloro-2-(2-chloroethyl)-1-(2-chloro-4-methylphenyl)benzimidazole
CID 43667263
1-(2-bromophenyl)-7-chloro-2-(2-chloroethyl)benzimidazole
CID 43667179
3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
CID 43660574
2-(2-chloroethyl)-1-(3-ethylphenyl)-7-methylbenzimidazole
CID 115552870
1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115553491
2-(2-chloroethyl)-1-(2,3-dichlorophenyl)-7-methylbenzimidazole
CID 115552896
4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile
CID 115470947
2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90238006

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile?
The IUPAC name of 3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile (CID 43667000) is 3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile?
The canonical SMILES for 3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile is N#Cc1cccc(-n2c(CCCl)nc3cccc(Cl)c32)c1.
What is the InChIKey of 3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile?
The InChIKey is HQOFBOVYOMNJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3/c17-8-7-15-20-14-6-2-5-13(18)16(14)21(15)12-4-1-3-11(9-12)10-19/h1-6,9H,7-8H2.
What are the key properties of 3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile?
3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile has a molecular weight of 316.19 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile is sourced from PubChem (CID 43667000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).