5-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole

C15H10ClN3O3 — CID 885594

IUPAC5-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)no2)c(Cl)c1
InChIInChI=1S/C15H10ClN3O3/c1-9-5-6-12(13(16)7-9)15-17-14(18-22-15)10-3-2-4-11(8-10)19(20)21/h2-8H,1H3
InChIKeyVIHRHLAFMFWEPX-UHFFFAOYSA-N
MW315.72 g/mol
LogP4.27
Rot. Bonds3

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

5-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 885594) has the molecular formula C15H10ClN3O3 and a molecular weight of 315.72 g/mol. Its IUPAC name is 5-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID885594
Molecular FormulaC15H10ClN3O3
Molecular Weight315.72 g/mol
Exact Mass315.04
IUPAC Name5-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)no2)c(Cl)c1
InChIInChI=1S/C15H10ClN3O3/c1-9-5-6-12(13(16)7-9)15-17-14(18-22-15)10-3-2-4-11(8-10)19(20)21/h2-8H,1H3
InChIKeyVIHRHLAFMFWEPX-UHFFFAOYSA-N
XLogP4.27
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole (CID 885594) is 5-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole is Cc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)no2)c(Cl)c1.
What is the InChIKey of 5-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is VIHRHLAFMFWEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3/c1-9-5-6-12(13(16)7-9)15-17-14(18-22-15)10-3-2-4-11(8-10)19(20)21/h2-8H,1H3.
What are the key properties of 5-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
5-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 315.72 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 885594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).