3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile

C14H15N3O — CID 113444337

IUPAC3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile
SMILESCn1c(C2CCCOC2)nc2ccc(C#N)cc21
InChIInChI=1S/C14H15N3O/c1-17-13-7-10(8-15)4-5-12(13)16-14(17)11-3-2-6-18-9-11/h4-5,7,11H,2-3,6,9H2,1H3
InChIKeyIYDHPZKRALUTKT-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.34
Rot. Bonds1

About 3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile

3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile (PubChem CID 113444337) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile
PubChem CID113444337
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile
SMILESCn1c(C2CCCOC2)nc2ccc(C#N)cc21
InChIInChI=1S/C14H15N3O/c1-17-13-7-10(8-15)4-5-12(13)16-14(17)11-3-2-6-18-9-11/h4-5,7,11H,2-3,6,9H2,1H3
InChIKeyIYDHPZKRALUTKT-UHFFFAOYSA-N
XLogP2.34
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile (CID 113444337) is 3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile is Cn1c(C2CCCOC2)nc2ccc(C#N)cc21.
What is the InChIKey of 3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile?
The InChIKey is IYDHPZKRALUTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-17-13-7-10(8-15)4-5-12(13)16-14(17)11-3-2-6-18-9-11/h4-5,7,11H,2-3,6,9H2,1H3.
What are the key properties of 3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile?
3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile has a molecular weight of 241.29 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 113444337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).