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

C14H7BrN4O5 — CID 8895320

IUPAC3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nc(-c3ccc(Br)cc3)no2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7BrN4O5/c15-9-3-1-8(2-4-9)13-16-14(24-17-13)11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7H
InChIKeyHUTIKHPAIFUKDM-UHFFFAOYSA-N
MW391.14 g/mol
LogP3.98
Rot. Bonds4

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

3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole (PubChem CID 8895320) has the molecular formula C14H7BrN4O5 and a molecular weight of 391.14 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
PubChem CID8895320
Molecular FormulaC14H7BrN4O5
Molecular Weight391.14 g/mol
Exact Mass389.96
IUPAC Name3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nc(-c3ccc(Br)cc3)no2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7BrN4O5/c15-9-3-1-8(2-4-9)13-16-14(24-17-13)11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7H
InChIKeyHUTIKHPAIFUKDM-UHFFFAOYSA-N
XLogP3.98
TPSA125.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.14
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole (CID 8895320) is 3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Br)cc3)no2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole?
The InChIKey is HUTIKHPAIFUKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN4O5/c15-9-3-1-8(2-4-9)13-16-14(24-17-13)11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7H.
What are the key properties of 3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole?
3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole has a molecular weight of 391.14 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 8895320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).