2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate

C12H10N3O2- — CID 171983807

IUPAC2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate
SMILESN#CCCn1c(CC(=O)[O-])nc2ccccc21
InChIInChI=1S/C12H11N3O2/c13-6-3-7-15-10-5-2-1-4-9(10)14-11(15)8-12(16)17/h1-2,4-5H,3,7-8H2,(H,16,17)/p-1
InChIKeySXUXHWJMEYNDJF-UHFFFAOYSA-M
MW228.23 g/mol
LogP0.24
Rot. Bonds4

About 2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate

2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate (PubChem CID 171983807) has the molecular formula C12H10N3O2- and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate.

Molecular Properties

Compound Name2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate
PubChem CID171983807
Molecular FormulaC12H10N3O2-
Molecular Weight228.23 g/mol
Exact Mass228.08
IUPAC Name2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate
SMILESN#CCCn1c(CC(=O)[O-])nc2ccccc21
InChIInChI=1S/C12H11N3O2/c13-6-3-7-15-10-5-2-1-4-9(10)14-11(15)8-12(16)17/h1-2,4-5H,3,7-8H2,(H,16,17)/p-1
InChIKeySXUXHWJMEYNDJF-UHFFFAOYSA-M
XLogP0.24
TPSA81.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-propylbenzimidazol-1-yl)propanenitrile
CID 15259068
3-(2-nonylbenzimidazol-1-yl)propanenitrile
CID 3414189
3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile
CID 82144754
3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile
CID 82144926
N-[(1R)-1-[1-(2-cyanoethyl)benzimidazol-2-yl]ethyl]acetamide
CID 39948802
2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
CID 63638973
1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one
CID 91072390
4-[2-(phenoxymethyl)benzimidazol-1-yl]butanenitrile
CID 82150424
3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020
4-amino-1-(1-propylbenzimidazol-2-yl)butan-2-one
CID 116550850
N-[(1R)-1-[1-(2-cyanoethyl)benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 25339903
3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63638770

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate?
The IUPAC name of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate (CID 171983807) is 2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate.
What is the SMILES notation for 2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate?
The canonical SMILES for 2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate is N#CCCn1c(CC(=O)[O-])nc2ccccc21.
What is the InChIKey of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate?
The InChIKey is SXUXHWJMEYNDJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N3O2/c13-6-3-7-15-10-5-2-1-4-9(10)14-11(15)8-12(16)17/h1-2,4-5H,3,7-8H2,(H,16,17)/p-1.
What are the key properties of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate?
2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate has a molecular weight of 228.23 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate is sourced from PubChem (CID 171983807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).