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

C15H10N4O5 — CID 8895313

IUPAC5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C15H10N4O5/c1-9-3-2-4-10(7-9)14-16-15(24-17-14)12-6-5-11(18(20)21)8-13(12)19(22)23/h2-8H,1H3
InChIKeyAZVZFFDIXUADQJ-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.53
Rot. Bonds4

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

5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 8895313) has the molecular formula C15H10N4O5 and a molecular weight of 326.27 g/mol. Its IUPAC name is 5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID8895313
Molecular FormulaC15H10N4O5
Molecular Weight326.27 g/mol
Exact Mass326.07
IUPAC Name5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C15H10N4O5/c1-9-3-2-4-10(7-9)14-16-15(24-17-14)12-6-5-11(18(20)21)8-13(12)19(22)23/h2-8H,1H3
InChIKeyAZVZFFDIXUADQJ-UHFFFAOYSA-N
XLogP3.53
TPSA125.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,4-dinitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 8895310
3-(4-chlorophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895316
3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895320
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 8895133
N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 46264878
5-(2-chloro-4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 886062
3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole
CID 8895447
3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 28942061
(4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
CID 8895567
5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 878037
3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole
CID 60586193

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole (CID 8895313) is 5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2noc(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)c1.
What is the InChIKey of 5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is AZVZFFDIXUADQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O5/c1-9-3-2-4-10(7-9)14-16-15(24-17-14)12-6-5-11(18(20)21)8-13(12)19(22)23/h2-8H,1H3.
What are the key properties of 5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole?
5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 326.27 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 8895313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).