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

C15H10N4O6 — CID 19657979

IUPAC5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIInChI=1S/C15H10N4O6/c20-18(21)11-3-1-10(2-4-11)15-16-14(25-17-15)9-24-13-7-5-12(6-8-13)19(22)23/h1-8H,9H2
InChIKeyMFBAFUBIEJADGD-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.13
Rot. Bonds6

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

5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 19657979) has the molecular formula C15H10N4O6 and a molecular weight of 342.27 g/mol. Its IUPAC name is 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID19657979
Molecular FormulaC15H10N4O6
Molecular Weight342.27 g/mol
Exact Mass342.06
IUPAC Name5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIInChI=1S/C15H10N4O6/c20-18(21)11-3-1-10(2-4-11)15-16-14(25-17-15)9-24-13-7-5-12(6-8-13)19(22)23/h1-8H,9H2
InChIKeyMFBAFUBIEJADGD-UHFFFAOYSA-N
XLogP3.13
TPSA134.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 3899279
3-(3-bromophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 2992554
5-[(2,4-dimethylphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 876326
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine
CID 86992410
3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 78803769
1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861869
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
5-[(4-fluorophenoxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 2227874

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 19657979) is 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1.
What is the InChIKey of 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is MFBAFUBIEJADGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O6/c20-18(21)11-3-1-10(2-4-11)15-16-14(25-17-15)9-24-13-7-5-12(6-8-13)19(22)23/h1-8H,9H2.
What are the key properties of 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 342.27 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19657979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).