4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide

C11H10ClN3O2 — CID 25219267

IUPAC4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2noc(CCl)n2)cc1
InChIInChI=1S/C11H10ClN3O2/c1-13-11(16)8-4-2-7(3-5-8)10-14-9(6-12)17-15-10/h2-5H,6H2,1H3,(H,13,16)
InChIKeyUHYKXGIATBITKD-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.84
Rot. Bonds3

About 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide

4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide (PubChem CID 25219267) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide
PubChem CID25219267
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2noc(CCl)n2)cc1
InChIInChI=1S/C11H10ClN3O2/c1-13-11(16)8-4-2-7(3-5-8)10-14-9(6-12)17-15-10/h2-5H,6H2,1H3,(H,13,16)
InChIKeyUHYKXGIATBITKD-UHFFFAOYSA-N
XLogP1.84
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[5-[4-(methylamino)butyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 154660937
4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 42540179
[4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-morpholin-4-ylmethanone
CID 25219261
4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline
CID 54847456
N-[3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 21358511
N-(3-chloro-4-methylphenyl)-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide
CID 50767274
tert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate
CID 154660651
4-tert-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 51064630
4-tert-butyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 46300146
N-hydroxy-4-[[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
CID 46190553
4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylurea
CID 8895828

Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide?
The IUPAC name of 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide (CID 25219267) is 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2noc(CCl)n2)cc1.
What is the InChIKey of 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide?
The InChIKey is UHYKXGIATBITKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-13-11(16)8-4-2-7(3-5-8)10-14-9(6-12)17-15-10/h2-5H,6H2,1H3,(H,13,16).
What are the key properties of 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide?
4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide has a molecular weight of 251.67 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide is sourced from PubChem (CID 25219267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).