3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole

C16H13N3O4 — CID 974907

IUPAC3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(COc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C16H13N3O4/c1-11-2-4-12(5-3-11)16-17-15(23-18-16)10-22-14-8-6-13(7-9-14)19(20)21/h2-9H,10H2,1H3
InChIKeyXNMZGXRKRGCZKW-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.53
Rot. Bonds5

About 3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole

3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 974907) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
PubChem CID974907
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(COc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C16H13N3O4/c1-11-2-4-12(5-3-11)16-17-15(23-18-16)10-22-14-8-6-13(7-9-14)19(20)21/h2-9H,10H2,1H3
InChIKeyXNMZGXRKRGCZKW-UHFFFAOYSA-N
XLogP3.53
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 3899279
5-[(2,4-dimethylphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 876326
3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 78803769
3-(3-bromophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 2992554
5-[(4-ethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 806936
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-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine
CID 86992410
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084378

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole (CID 974907) is 3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(COc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is XNMZGXRKRGCZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-11-2-4-12(5-3-11)16-17-15(23-18-16)10-22-14-8-6-13(7-9-14)19(20)21/h2-9H,10H2,1H3.
What are the key properties of 3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 311.30 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 974907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).