4-(3H-benzimidazol-5-yloxy)butanenitrile

C11H11N3O — CID 84816220

IUPAC4-(3H-benzimidazol-5-yloxy)butanenitrile
SMILESN#CCCCOc1ccc2nc[nH]c2c1
InChIInChI=1S/C11H11N3O/c12-5-1-2-6-15-9-3-4-10-11(7-9)14-8-13-10/h3-4,7-8H,1-2,6H2,(H,13,14)
InChIKeyKMZZIOZIMDVLMU-UHFFFAOYSA-N
MW201.23 g/mol
LogP2.25
Rot. Bonds4

About 4-(3H-benzimidazol-5-yloxy)butanenitrile

4-(3H-benzimidazol-5-yloxy)butanenitrile (PubChem CID 84816220) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-yloxy)butanenitrile.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-yloxy)butanenitrile
PubChem CID84816220
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name4-(3H-benzimidazol-5-yloxy)butanenitrile
SMILESN#CCCCOc1ccc2nc[nH]c2c1
InChIInChI=1S/C11H11N3O/c12-5-1-2-6-15-9-3-4-10-11(7-9)14-8-13-10/h3-4,7-8H,1-2,6H2,(H,13,14)
InChIKeyKMZZIOZIMDVLMU-UHFFFAOYSA-N
XLogP2.25
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(3H-benzimidazol-5-yloxy)butanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile
CID 115231610
6-(methoxymethoxy)-1H-benzimidazole
CID 141171013
4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile
CID 116968976
3-(3H-benzimidazol-5-yloxymethyl)benzonitrile
CID 167275121
(2S)-1-amino-3-(3H-benzimidazol-5-yloxy)propan-2-ol
CID 54502108
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile
CID 116862119
3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile
CID 116880189
6-(azetidin-3-ylmethoxy)-1H-benzimidazole
CID 84671565
2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile
CID 71085650
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
CID 115231013
6-(4-methoxyphenoxy)-1H-benzimidazole
CID 59279300

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-yloxy)butanenitrile?
The IUPAC name of 4-(3H-benzimidazol-5-yloxy)butanenitrile (CID 84816220) is 4-(3H-benzimidazol-5-yloxy)butanenitrile.
What is the SMILES notation for 4-(3H-benzimidazol-5-yloxy)butanenitrile?
The canonical SMILES for 4-(3H-benzimidazol-5-yloxy)butanenitrile is N#CCCCOc1ccc2nc[nH]c2c1.
What is the InChIKey of 4-(3H-benzimidazol-5-yloxy)butanenitrile?
The InChIKey is KMZZIOZIMDVLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c12-5-1-2-6-15-9-3-4-10-11(7-9)14-8-13-10/h3-4,7-8H,1-2,6H2,(H,13,14).
What are the key properties of 4-(3H-benzimidazol-5-yloxy)butanenitrile?
4-(3H-benzimidazol-5-yloxy)butanenitrile has a molecular weight of 201.23 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-yloxy)butanenitrile is sourced from PubChem (CID 84816220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).