2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile

C16H14ClN3O — CID 104719392

IUPAC2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1C(C)c1ccco1
InChIInChI=1S/C16H14ClN3O/c1-10(17)16-19-15-12(9-18)5-3-6-13(15)20(16)11(2)14-7-4-8-21-14/h3-8,10-11H,1-2H3
InChIKeyWPOVPHGCMXGBEW-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.41
Rot. Bonds3

About 2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile

2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile (PubChem CID 104719392) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile
PubChem CID104719392
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1C(C)c1ccco1
InChIInChI=1S/C16H14ClN3O/c1-10(17)16-19-15-12(9-18)5-3-6-13(15)20(16)11(2)14-7-4-8-21-14/h3-8,10-11H,1-2H3
InChIKeyWPOVPHGCMXGBEW-UHFFFAOYSA-N
XLogP4.41
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.41
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-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719167
2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
CID 113472924
2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
CID 104719749
2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
CID 104719632
2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719293
2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide
CID 104719592
2-(1-chloroethyl)-1-(3-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719265
3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278756
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile
CID 104719566
2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile
CID 106259225
2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile
CID 114548704

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile (CID 104719392) is 2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile is CC(Cl)c1nc2c(C#N)cccc2n1C(C)c1ccco1.
What is the InChIKey of 2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile?
The InChIKey is WPOVPHGCMXGBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-10(17)16-19-15-12(9-18)5-3-6-13(15)20(16)11(2)14-7-4-8-21-14/h3-8,10-11H,1-2H3.
What are the key properties of 2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile?
2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile has a molecular weight of 299.76 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).