2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile

C12H11N3O — CID 63639478

IUPAC2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1CC1CO1
InChIInChI=1S/C12H11N3O/c13-6-5-12-14-10-3-1-2-4-11(10)15(12)7-9-8-16-9/h1-4,9H,5,7-8H2
InChIKeyKJTBTUOXWNQHQZ-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.50
Rot. Bonds3

About 2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile

2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile (PubChem CID 63639478) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile
PubChem CID63639478
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1CC1CO1
InChIInChI=1S/C12H11N3O/c13-6-5-12-14-10-3-1-2-4-11(10)15(12)7-9-8-16-9/h1-4,9H,5,7-8H2
InChIKeyKJTBTUOXWNQHQZ-UHFFFAOYSA-N
XLogP1.50
TPSA54.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]benzimidazol-2-yl]acetonitrile
CID 63638420
2-[1-(piperidin-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 63640680
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
CID 830151
2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
CID 63638973
3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile
CID 63641541
2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 63638416
2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
CID 64995436
2-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 55246838
2-[1-[2-(4-aminopyrazol-1-yl)ethyl]benzimidazol-2-yl]acetonitrile
CID 63641020
2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile
CID 63638431
2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 139624260

Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile (CID 63639478) is 2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile is N#CCc1nc2ccccc2n1CC1CO1.
What is the InChIKey of 2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile?
The InChIKey is KJTBTUOXWNQHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c13-6-5-12-14-10-3-1-2-4-11(10)15(12)7-9-8-16-9/h1-4,9H,5,7-8H2.
What are the key properties of 2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile?
2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 63639478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).