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

C9H5Cl2N3O3 — CID 46739367

IUPAC5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc(C(Cl)Cl)n2)c1
InChIInChI=1S/C9H5Cl2N3O3/c10-7(11)9-12-8(13-17-9)5-2-1-3-6(4-5)14(15)16/h1-4,7H
InChIKeyJYOMJJFPJLSWKA-UHFFFAOYSA-N
MW274.06 g/mol
LogP3.12
Rot. Bonds3

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

5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 46739367) has the molecular formula C9H5Cl2N3O3 and a molecular weight of 274.06 g/mol. Its IUPAC name is 5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID46739367
Molecular FormulaC9H5Cl2N3O3
Molecular Weight274.06 g/mol
Exact Mass272.97
IUPAC Name5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc(C(Cl)Cl)n2)c1
InChIInChI=1S/C9H5Cl2N3O3/c10-7(11)9-12-8(13-17-9)5-2-1-3-6(4-5)14(15)16/h1-4,7H
InChIKeyJYOMJJFPJLSWKA-UHFFFAOYSA-N
XLogP3.12
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 53.12
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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Related Compounds

3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565243
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103832310
N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63348649
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 699740
N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83286859
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61264368
2,3-dimethyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261765
N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62595787
3-(3-nitrophenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 99964177
[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate
CID 174465650

Frequently Asked Questions

What is the IUPAC name of 5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole (CID 46739367) is 5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cccc(-c2noc(C(Cl)Cl)n2)c1.
What is the InChIKey of 5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is JYOMJJFPJLSWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N3O3/c10-7(11)9-12-8(13-17-9)5-2-1-3-6(4-5)14(15)16/h1-4,7H.
What are the key properties of 5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 274.06 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46739367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).