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

C9H6BrN3O3 — CID 91667341

IUPAC3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(Cc2nc(Br)no2)cc1
InChIInChI=1S/C9H6BrN3O3/c10-9-11-8(16-12-9)5-6-1-3-7(4-2-6)13(14)15/h1-4H,5H2
InChIKeyHBLISSKXIBNPSR-UHFFFAOYSA-N
MW284.07 g/mol
LogP2.33
Rot. Bonds3

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

3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole (PubChem CID 91667341) has the molecular formula C9H6BrN3O3 and a molecular weight of 284.07 g/mol. Its IUPAC name is 3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole
PubChem CID91667341
Molecular FormulaC9H6BrN3O3
Molecular Weight284.07 g/mol
Exact Mass282.96
IUPAC Name3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(Cc2nc(Br)no2)cc1
InChIInChI=1S/C9H6BrN3O3/c10-9-11-8(16-12-9)5-6-1-3-7(4-2-6)13(14)15/h1-4H,5H2
InChIKeyHBLISSKXIBNPSR-UHFFFAOYSA-N
XLogP2.33
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole
CID 5323678
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 13004923
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole
CID 90695997
3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole
CID 112571731
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine
CID 163509706
3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 75498185
2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 59106721
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole (CID 91667341) is 3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(Cc2nc(Br)no2)cc1.
What is the InChIKey of 3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is HBLISSKXIBNPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O3/c10-9-11-8(16-12-9)5-6-1-3-7(4-2-6)13(14)15/h1-4H,5H2.
What are the key properties of 3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole?
3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 284.07 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 91667341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).