4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine

C9H6BrN3O3 — CID 79555607

IUPAC4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine
SMILESNc1noc(-c2ccc([N+](=O)[O-])cc2)c1Br
InChIInChI=1S/C9H6BrN3O3/c10-7-8(16-12-9(7)11)5-1-3-6(4-2-5)13(14)15/h1-4H,(H2,11,12)
InChIKeyWPHPMCLZMJAEPF-UHFFFAOYSA-N
MW284.07 g/mol
LogP2.59
Rot. Bonds2

About 4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine

4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine (PubChem CID 79555607) has the molecular formula C9H6BrN3O3 and a molecular weight of 284.07 g/mol. Its IUPAC name is 4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine
PubChem CID79555607
Molecular FormulaC9H6BrN3O3
Molecular Weight284.07 g/mol
Exact Mass282.96
IUPAC Name4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine
SMILESNc1noc(-c2ccc([N+](=O)[O-])cc2)c1Br
InChIInChI=1S/C9H6BrN3O3/c10-7-8(16-12-9(7)11)5-1-3-6(4-2-5)13(14)15/h1-4H,(H2,11,12)
InChIKeyWPHPMCLZMJAEPF-UHFFFAOYSA-N
XLogP2.59
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 52.59
H-Bond Donors ≤ 51
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'}

Analyze 4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine 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

methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 177437866
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
2-bromo-4-(4-nitrophenyl)-1,3-oxazole
CID 102974582
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol
CID 68757332
4-(4-fluorophenyl)-3-(4-nitrophenyl)-1,2-oxazol-5-amine
CID 155520575
4-bromo-5-(3,5-dimethylphenyl)-1,2-oxazol-3-amine
CID 79555953
4-bromo-5-(4-fluoro-3-methylphenyl)-1,2-oxazol-3-amine
CID 79556620
4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole
CID 65240202
4-(4-nitrophenyl)-1H-pyrazol-5-amine
CID 28688793
5-chloro-3-(4-nitrophenyl)-1,2-oxazole
CID 15258968
1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine?
The IUPAC name of 4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine (CID 79555607) is 4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine.
What is the SMILES notation for 4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine?
The canonical SMILES for 4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine is Nc1noc(-c2ccc([N+](=O)[O-])cc2)c1Br.
What is the InChIKey of 4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine?
The InChIKey is WPHPMCLZMJAEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O3/c10-7-8(16-12-9(7)11)5-1-3-6(4-2-5)13(14)15/h1-4H,(H2,11,12).
What are the key properties of 4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine?
4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine has a molecular weight of 284.07 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine is sourced from PubChem (CID 79555607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).