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

C15H11N3O3 — CID 702917

IUPAC5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIInChI=1S/C15H11N3O3/c1-10-2-4-12(5-3-10)15-16-14(17-21-15)11-6-8-13(9-7-11)18(19)20/h2-9H,1H3
InChIKeyRRXDZGCLUKCMCC-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.62
Rot. Bonds3

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

5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 702917) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID702917
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIInChI=1S/C15H11N3O3/c1-10-2-4-12(5-3-10)15-16-14(17-21-15)11-6-8-13(9-7-11)18(19)20/h2-9H,1H3
InChIKeyRRXDZGCLUKCMCC-UHFFFAOYSA-N
XLogP3.62
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.62
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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Related Compounds

3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
5-(2-chloro-4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 886062
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate
CID 7371151
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328341
5-(4-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 25254807
3-(4-bromophenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 752268
5-(4-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 867097

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 702917) is 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole is Cc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is RRXDZGCLUKCMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-10-2-4-12(5-3-10)15-16-14(17-21-15)11-6-8-13(9-7-11)18(19)20/h2-9H,1H3.
What are the key properties of 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 281.27 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 702917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).