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

C13H13ClN4O2 — CID 106406979

IUPAC3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc2nc(C(C)Cl)n(Cc3ncon3)c2c1
InChIInChI=1S/C13H13ClN4O2/c1-8(14)13-16-10-4-3-9(19-2)5-11(10)18(13)6-12-15-7-20-17-12/h3-5,7-8H,6H2,1-2H3
InChIKeyUCWSEKUQSQAEQP-UHFFFAOYSA-N
MW292.73 g/mol
LogP2.78
Rot. Bonds4

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

3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 106406979) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID106406979
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc2nc(C(C)Cl)n(Cc3ncon3)c2c1
InChIInChI=1S/C13H13ClN4O2/c1-8(14)13-16-10-4-3-9(19-2)5-11(10)18(13)6-12-15-7-20-17-12/h3-5,7-8H,6H2,1-2H3
InChIKeyUCWSEKUQSQAEQP-UHFFFAOYSA-N
XLogP2.78
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.78
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-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407030
3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407036
2-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375699
3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406915
2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole
CID 107419705
2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole
CID 80609587
3-[[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406789
3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407393
5-methoxy-1-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzimidazol-2-amine
CID 106406245
6-methoxy-1-(2-propan-2-yloxyethyl)benzimidazol-2-amine
CID 104763122
3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177780
2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole
CID 103462960

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole (CID 106406979) is 3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole is COc1ccc2nc(C(C)Cl)n(Cc3ncon3)c2c1.
What is the InChIKey of 3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is UCWSEKUQSQAEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-8(14)13-16-10-4-3-9(19-2)5-11(10)18(13)6-12-15-7-20-17-12/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 292.73 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 106406979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).