2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile

C17H14ClN3 — CID 81315845

IUPAC2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile
SMILESCCn1c(-c2cc(C)cc(Cl)c2)nc2cc(C#N)ccc21
InChIInChI=1S/C17H14ClN3/c1-3-21-16-5-4-12(10-19)8-15(16)20-17(21)13-6-11(2)7-14(18)9-13/h4-9H,3H2,1-2H3
InChIKeyGPIOOWNPKLSOBQ-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.56
Rot. Bonds2

About 2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile

2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile (PubChem CID 81315845) has the molecular formula C17H14ClN3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile
PubChem CID81315845
Molecular FormulaC17H14ClN3
Molecular Weight295.77 g/mol
Exact Mass295.09
IUPAC Name2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile
SMILESCCn1c(-c2cc(C)cc(Cl)c2)nc2cc(C#N)ccc21
InChIInChI=1S/C17H14ClN3/c1-3-21-16-5-4-12(10-19)8-15(16)20-17(21)13-6-11(2)7-14(18)9-13/h4-9H,3H2,1-2H3
InChIKeyGPIOOWNPKLSOBQ-UHFFFAOYSA-N
XLogP4.56
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile (CID 81315845) is 2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile is CCn1c(-c2cc(C)cc(Cl)c2)nc2cc(C#N)ccc21.
What is the InChIKey of 2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile?
The InChIKey is GPIOOWNPKLSOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3/c1-3-21-16-5-4-12(10-19)8-15(16)20-17(21)13-6-11(2)7-14(18)9-13/h4-9H,3H2,1-2H3.
What are the key properties of 2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile?
2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile has a molecular weight of 295.77 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 81315845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).