5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole

C9H6ClN3O3 — CID 12569951

IUPAC5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(CCl)n2)cc1
InChIInChI=1S/C9H6ClN3O3/c10-5-8-11-9(12-16-8)6-1-3-7(4-2-6)13(14)15/h1-4H,5H2
InChIKeyDKZJFBGPUIIFGW-UHFFFAOYSA-N
MW239.62 g/mol
LogP2.38
Rot. Bonds3

About 5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 12569951) has the molecular formula C9H6ClN3O3 and a molecular weight of 239.62 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID12569951
Molecular FormulaC9H6ClN3O3
Molecular Weight239.62 g/mol
Exact Mass239.01
IUPAC Name5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(CCl)n2)cc1
InChIInChI=1S/C9H6ClN3O3/c10-5-8-11-9(12-16-8)6-1-3-7(4-2-6)13(14)15/h1-4H,5H2
InChIKeyDKZJFBGPUIIFGW-UHFFFAOYSA-N
XLogP2.38
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 12569951) is 5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-c2noc(CCl)n2)cc1.
What is the InChIKey of 5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is DKZJFBGPUIIFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3/c10-5-8-11-9(12-16-8)6-1-3-7(4-2-6)13(14)15/h1-4H,5H2.
What are the key properties of 5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 239.62 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 12569951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).