3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole

C11H9ClN4O — CID 106406922

IUPAC3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESClCc1nc2ccccc2n1Cc1ncon1
InChIInChI=1S/C11H9ClN4O/c12-5-11-14-8-3-1-2-4-9(8)16(11)6-10-13-7-17-15-10/h1-4,7H,5-6H2
InChIKeyKMEJALJDZLNBTL-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.21
Rot. Bonds3

About 3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole

3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 106406922) has the molecular formula C11H9ClN4O and a molecular weight of 248.67 g/mol. Its IUPAC name is 3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID106406922
Molecular FormulaC11H9ClN4O
Molecular Weight248.67 g/mol
Exact Mass248.05
IUPAC Name3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESClCc1nc2ccccc2n1Cc1ncon1
InChIInChI=1S/C11H9ClN4O/c12-5-11-14-8-3-1-2-4-9(8)16(11)6-10-13-7-17-15-10/h1-4,7H,5-6H2
InChIKeyKMEJALJDZLNBTL-UHFFFAOYSA-N
XLogP2.21
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(chloromethyl)imidazo[4,5-c]pyridin-1-yl]methyl]-1,2,4-oxadiazole
CID 106407046
3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406980
3-[[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1,2,4-oxadiazole
CID 106406965
3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407036
5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420447
2-(chloromethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 29075827
2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole
CID 142101817
2-(1,2,4-oxadiazol-3-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]ethanamine
CID 106396239
2-(chloromethyl)-1-[(3-ethyl-2-pyridinyl)methyl]benzimidazole
CID 82742020
2-(chloromethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzimidazole
CID 79238244
3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407005
3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407030

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole (CID 106406922) is 3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole is ClCc1nc2ccccc2n1Cc1ncon1.
What is the InChIKey of 3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is KMEJALJDZLNBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O/c12-5-11-14-8-3-1-2-4-9(8)16(11)6-10-13-7-17-15-10/h1-4,7H,5-6H2.
What are the key properties of 3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 248.67 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 106406922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).