2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile

C16H16ClN3O — CID 104719849

IUPAC2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCCl)n2C1CC2CCC1O2
InChIInChI=1S/C16H16ClN3O/c17-7-6-15-19-16-10(9-18)2-1-3-12(16)20(15)13-8-11-4-5-14(13)21-11/h1-3,11,13-14H,4-8H2
InChIKeyDYDUBDWHQCNFHL-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.18
Rot. Bonds3

About 2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile

2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile (PubChem CID 104719849) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile
PubChem CID104719849
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCCl)n2C1CC2CCC1O2
InChIInChI=1S/C16H16ClN3O/c17-7-6-15-19-16-10(9-18)2-1-3-12(16)20(15)13-8-11-4-5-14(13)21-11/h1-3,11,13-14H,4-8H2
InChIKeyDYDUBDWHQCNFHL-UHFFFAOYSA-N
XLogP3.18
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile
CID 113445072
7-chloro-2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole
CID 80715804
2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile
CID 104719797
2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104719543
2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719840
2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719729
2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile
CID 104719479
2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile
CID 104719821
2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719292
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole
CID 63999171
2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile
CID 104719349

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile (CID 104719849) is 2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(CCCl)n2C1CC2CCC1O2.
What is the InChIKey of 2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile?
The InChIKey is DYDUBDWHQCNFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-7-6-15-19-16-10(9-18)2-1-3-12(16)20(15)13-8-11-4-5-14(13)21-11/h1-3,11,13-14H,4-8H2.
What are the key properties of 2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile?
2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile has a molecular weight of 301.78 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).