4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile

C17H14ClN3O — CID 155143110

IUPAC4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile
SMILESCCOc1ccc2nc(Cl)n(Cc3ccc(C#N)cc3)c2c1
InChIInChI=1S/C17H14ClN3O/c1-2-22-14-7-8-15-16(9-14)21(17(18)20-15)11-13-5-3-12(10-19)4-6-13/h3-9H,2,11H2,1H3
InChIKeyFOECZUVEIUUOIV-UHFFFAOYSA-N
MW311.77 g/mol
LogP4.01
Rot. Bonds4

About 4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile

4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile (PubChem CID 155143110) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is 4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile
PubChem CID155143110
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile
SMILESCCOc1ccc2nc(Cl)n(Cc3ccc(C#N)cc3)c2c1
InChIInChI=1S/C17H14ClN3O/c1-2-22-14-7-8-15-16(9-14)21(17(18)20-15)11-13-5-3-12(10-19)4-6-13/h3-9H,2,11H2,1H3
InChIKeyFOECZUVEIUUOIV-UHFFFAOYSA-N
XLogP4.01
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile (CID 155143110) is 4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile is CCOc1ccc2nc(Cl)n(Cc3ccc(C#N)cc3)c2c1.
What is the InChIKey of 4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile?
The InChIKey is FOECZUVEIUUOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c1-2-22-14-7-8-15-16(9-14)21(17(18)20-15)11-13-5-3-12(10-19)4-6-13/h3-9H,2,11H2,1H3.
What are the key properties of 4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile?
4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile has a molecular weight of 311.77 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 155143110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).