3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole

C10H7N5O8 — CID 12015518

IUPAC3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n2)cc1
InChIInChI=1S/C10H7N5O8/c1-22-7-4-2-6(3-5-7)8-11-9(23-12-8)10(13(16)17,14(18)19)15(20)21/h2-5H,1H3
InChIKeyQWTBZETZEURDHR-UHFFFAOYSA-N
MW325.19 g/mol
LogP0.69
Rot. Bonds6

About 3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole

3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole (PubChem CID 12015518) has the molecular formula C10H7N5O8 and a molecular weight of 325.19 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole
PubChem CID12015518
Molecular FormulaC10H7N5O8
Molecular Weight325.19 g/mol
Exact Mass325.03
IUPAC Name3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n2)cc1
InChIInChI=1S/C10H7N5O8/c1-22-7-4-2-6(3-5-7)8-11-9(23-12-8)10(13(16)17,14(18)19)15(20)21/h2-5H,1H3
InChIKeyQWTBZETZEURDHR-UHFFFAOYSA-N
XLogP0.69
TPSA177.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-fluoro-2,3-dimethylbutan-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 15526324
ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate
CID 15422985
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 25249929
3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole
CID 154708659
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
3-[(4-methoxyphenyl)methylamino]-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155708382
4-chloro-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]benzamide
CID 134337628
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitroisoindole-1,3-dione
CID 30552344
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol
CID 30028427
N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 46264912
5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 143910337

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole (CID 12015518) is 3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole?
The InChIKey is QWTBZETZEURDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O8/c1-22-7-4-2-6(3-5-7)8-11-9(23-12-8)10(13(16)17,14(18)19)15(20)21/h2-5H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole?
3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole has a molecular weight of 325.19 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 12015518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).