3-(4-hydroxybutyl)benzimidazole-5-carbonitrile

C12H13N3O — CID 58655947

IUPAC3-(4-hydroxybutyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(CCCCO)c2c1
InChIInChI=1S/C12H13N3O/c13-8-10-3-4-11-12(7-10)15(9-14-11)5-1-2-6-16/h3-4,7,9,16H,1-2,5-6H2
InChIKeyVLYVUWYEVVPMCQ-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.68
Rot. Bonds4

About 3-(4-hydroxybutyl)benzimidazole-5-carbonitrile

3-(4-hydroxybutyl)benzimidazole-5-carbonitrile (PubChem CID 58655947) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-hydroxybutyl)benzimidazole-5-carbonitrile
PubChem CID58655947
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-(4-hydroxybutyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(CCCCO)c2c1
InChIInChI=1S/C12H13N3O/c13-8-10-3-4-11-12(7-10)15(9-14-11)5-1-2-6-16/h3-4,7,9,16H,1-2,5-6H2
InChIKeyVLYVUWYEVVPMCQ-UHFFFAOYSA-N
XLogP1.68
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutyl)benzimidazole-5-carbonitrile?
The IUPAC name of 3-(4-hydroxybutyl)benzimidazole-5-carbonitrile (CID 58655947) is 3-(4-hydroxybutyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(4-hydroxybutyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(4-hydroxybutyl)benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(CCCCO)c2c1.
What is the InChIKey of 3-(4-hydroxybutyl)benzimidazole-5-carbonitrile?
The InChIKey is VLYVUWYEVVPMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c13-8-10-3-4-11-12(7-10)15(9-14-11)5-1-2-6-16/h3-4,7,9,16H,1-2,5-6H2.
What are the key properties of 3-(4-hydroxybutyl)benzimidazole-5-carbonitrile?
3-(4-hydroxybutyl)benzimidazole-5-carbonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 58655947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).