1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile

C16H19N3O — CID 65159499

IUPAC1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
SMILESCCn1c(CCC2CCCO2)nc2cc(C#N)ccc21
InChIInChI=1S/C16H19N3O/c1-2-19-15-7-5-12(11-17)10-14(15)18-16(19)8-6-13-4-3-9-20-13/h5,7,10,13H,2-4,6,8-9H2,1H3
InChIKeyXOKSIMIQMJQOGU-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.04
Rot. Bonds4

About 1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile

1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile (PubChem CID 65159499) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
PubChem CID65159499
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
SMILESCCn1c(CCC2CCCO2)nc2cc(C#N)ccc21
InChIInChI=1S/C16H19N3O/c1-2-19-15-7-5-12(11-17)10-14(15)18-16(19)8-6-13-4-3-9-20-13/h5,7,10,13H,2-4,6,8-9H2,1H3
InChIKeyXOKSIMIQMJQOGU-UHFFFAOYSA-N
XLogP3.04
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile?
The IUPAC name of 1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile (CID 65159499) is 1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile is CCn1c(CCC2CCCO2)nc2cc(C#N)ccc21.
What is the InChIKey of 1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile?
The InChIKey is XOKSIMIQMJQOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-2-19-15-7-5-12(11-17)10-14(15)18-16(19)8-6-13-4-3-9-20-13/h5,7,10,13H,2-4,6,8-9H2,1H3.
What are the key properties of 1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile?
1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 65159499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).