3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole

C13H13ClN4O2 — CID 106407036

IUPAC3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc2nc(CCCl)n(Cc3ncon3)c2c1
InChIInChI=1S/C13H13ClN4O2/c1-19-9-2-3-10-11(6-9)18(13(16-10)4-5-14)7-12-15-8-20-17-12/h2-3,6,8H,4-5,7H2,1H3
InChIKeyIYGMFFZYEXMYLF-UHFFFAOYSA-N
MW292.73 g/mol
LogP2.26
Rot. Bonds5

About 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole

3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 106407036) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID106407036
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc2nc(CCCl)n(Cc3ncon3)c2c1
InChIInChI=1S/C13H13ClN4O2/c1-19-9-2-3-10-11(6-9)18(13(16-10)4-5-14)7-12-15-8-20-17-12/h2-3,6,8H,4-5,7H2,1H3
InChIKeyIYGMFFZYEXMYLF-UHFFFAOYSA-N
XLogP2.26
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177780
3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406979
3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407005
3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406922
1-benzyl-6-methoxy-2-(2-phenylethyl)benzimidazole
CID 134083782
3-[[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,2,4-oxadiazole
CID 106407016
2-[[2-(2-chloroethyl)-5-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375633
5-methoxy-1-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzimidazol-2-amine
CID 106406245
3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406980
2-[2-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]ethoxy]acetamide
CID 106240518
3-[[2-(chloromethyl)imidazo[4,5-c]pyridin-1-yl]methyl]-1,2,4-oxadiazole
CID 106407046
3-[[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1,2,4-oxadiazole
CID 106406965

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole (CID 106407036) is 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole is COc1ccc2nc(CCCl)n(Cc3ncon3)c2c1.
What is the InChIKey of 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is IYGMFFZYEXMYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-19-9-2-3-10-11(6-9)18(13(16-10)4-5-14)7-12-15-8-20-17-12/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 292.73 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 106407036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).