4-(2-methylbenzimidazol-1-yl)butanenitrile

C12H13N3 — CID 24690449

IUPAC4-(2-methylbenzimidazol-1-yl)butanenitrile
SMILESCc1nc2ccccc2n1CCCC#N
InChIInChI=1S/C12H13N3/c1-10-14-11-6-2-3-7-12(11)15(10)9-5-4-8-13/h2-3,6-7H,4-5,9H2,1H3
InChIKeyYMBXZBXQRWXBNK-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.65
Rot. Bonds3

About 4-(2-methylbenzimidazol-1-yl)butanenitrile

4-(2-methylbenzimidazol-1-yl)butanenitrile (PubChem CID 24690449) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 4-(2-methylbenzimidazol-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(2-methylbenzimidazol-1-yl)butanenitrile
PubChem CID24690449
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name4-(2-methylbenzimidazol-1-yl)butanenitrile
SMILESCc1nc2ccccc2n1CCCC#N
InChIInChI=1S/C12H13N3/c1-10-14-11-6-2-3-7-12(11)15(10)9-5-4-8-13/h2-3,6-7H,4-5,9H2,1H3
InChIKeyYMBXZBXQRWXBNK-UHFFFAOYSA-N
XLogP2.65
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylbenzimidazol-1-yl)butanenitrile
CID 82150408
4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile
CID 94757352
4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile
CID 119108804
1-(4-methoxybutyl)-2-methylbenzimidazole
CID 104649828
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926
(2S)-4-(2-methylbenzimidazol-1-yl)butan-2-ol
CID 139248448
3-(2-methylbenzimidazol-1-yl)propanal
CID 63041699
1-(3-ethylsulfonylpropyl)-2-methylbenzimidazole
CID 79762327
2-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 79760730
4-[2-(phenoxymethyl)benzimidazol-1-yl]butanenitrile
CID 82150424
6-(2-methylbenzimidazol-1-yl)hexanal
CID 169157761
4-(2-methylbenzimidazol-1-yl)butanethioamide
CID 24696929

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbenzimidazol-1-yl)butanenitrile?
The IUPAC name of 4-(2-methylbenzimidazol-1-yl)butanenitrile (CID 24690449) is 4-(2-methylbenzimidazol-1-yl)butanenitrile.
What is the SMILES notation for 4-(2-methylbenzimidazol-1-yl)butanenitrile?
The canonical SMILES for 4-(2-methylbenzimidazol-1-yl)butanenitrile is Cc1nc2ccccc2n1CCCC#N.
What is the InChIKey of 4-(2-methylbenzimidazol-1-yl)butanenitrile?
The InChIKey is YMBXZBXQRWXBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-10-14-11-6-2-3-7-12(11)15(10)9-5-4-8-13/h2-3,6-7H,4-5,9H2,1H3.
What are the key properties of 4-(2-methylbenzimidazol-1-yl)butanenitrile?
4-(2-methylbenzimidazol-1-yl)butanenitrile has a molecular weight of 199.26 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbenzimidazol-1-yl)butanenitrile is sourced from PubChem (CID 24690449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).