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

C16H13N3O3 — CID 878037

IUPAC5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3cccc([N+](=O)[O-])c3C)n2)cc1
InChIInChI=1S/C16H13N3O3/c1-10-6-8-12(9-7-10)15-17-16(22-18-15)13-4-3-5-14(11(13)2)19(20)21/h3-9H,1-2H3
InChIKeyOKNRQUBNOGTCSZ-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.93
Rot. Bonds3

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

5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 878037) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID878037
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3cccc([N+](=O)[O-])c3C)n2)cc1
InChIInChI=1S/C16H13N3O3/c1-10-6-8-12(9-7-10)15-17-16(22-18-15)13-4-3-5-14(11(13)2)19(20)21/h3-9H,1-2H3
InChIKeyOKNRQUBNOGTCSZ-UHFFFAOYSA-N
XLogP3.93
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.93
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

5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63690310
3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole
CID 3482072
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633363
1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861719
2-methyl-3-nitro-N-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 30330128
5-(2-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867102
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 28942061
5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895313
5-(2-chloro-4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 886062
2-amino-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136712652

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 878037) is 5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(-c3cccc([N+](=O)[O-])c3C)n2)cc1.
What is the InChIKey of 5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is OKNRQUBNOGTCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-10-6-8-12(9-7-10)15-17-16(22-18-15)13-4-3-5-14(11(13)2)19(20)21/h3-9H,1-2H3.
What are the key properties of 5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 295.30 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 878037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).