2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile

C13H13N3 — CID 63637927

IUPAC2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile
SMILESC=CC(C)n1c(CC#N)nc2ccccc21
InChIInChI=1S/C13H13N3/c1-3-10(2)16-12-7-5-4-6-11(12)15-13(16)8-9-14/h3-7,10H,1,8H2,2H3
InChIKeyKNKFSMVNVLHHOH-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.85
Rot. Bonds3

About 2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile

2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile (PubChem CID 63637927) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile
PubChem CID63637927
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile
SMILESC=CC(C)n1c(CC#N)nc2ccccc21
InChIInChI=1S/C13H13N3/c1-3-10(2)16-12-7-5-4-6-11(12)15-13(16)8-9-14/h3-7,10H,1,8H2,2H3
InChIKeyKNKFSMVNVLHHOH-UHFFFAOYSA-N
XLogP2.85
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 55247145
1-but-3-en-2-yl-2-ethylbenzimidazole
CID 116622499
2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile
CID 123409939
2-[2-(cyanomethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 63638092
2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
CID 830151
2-[1-[2-(propan-2-ylamino)ethyl]benzimidazol-2-yl]acetonitrile
CID 63640682
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
5-[2-(cyanomethyl)benzimidazol-1-yl]-2,2-dimethylpentanenitrile
CID 65254930
2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide
CID 103229872
2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile
CID 63638431
3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile
CID 63641541
2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
CID 64995436

Frequently Asked Questions

What is the IUPAC name of 2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile?
The IUPAC name of 2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile (CID 63637927) is 2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile is C=CC(C)n1c(CC#N)nc2ccccc21.
What is the InChIKey of 2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile?
The InChIKey is KNKFSMVNVLHHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-3-10(2)16-12-7-5-4-6-11(12)15-13(16)8-9-14/h3-7,10H,1,8H2,2H3.
What are the key properties of 2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile?
2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile is sourced from PubChem (CID 63637927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).