2-bromo-4-(4-nitrophenyl)-1,3-oxazole

C9H5BrN2O3 — CID 102974582

IUPAC2-bromo-4-(4-nitrophenyl)-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(-c2coc(Br)n2)cc1
InChIInChI=1S/C9H5BrN2O3/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H
InChIKeyWLLGKBFWBANHMR-UHFFFAOYSA-N
MW269.05 g/mol
LogP3.01
Rot. Bonds2

About 2-bromo-4-(4-nitrophenyl)-1,3-oxazole

2-bromo-4-(4-nitrophenyl)-1,3-oxazole (PubChem CID 102974582) has the molecular formula C9H5BrN2O3 and a molecular weight of 269.05 g/mol. Its IUPAC name is 2-bromo-4-(4-nitrophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-bromo-4-(4-nitrophenyl)-1,3-oxazole
PubChem CID102974582
Molecular FormulaC9H5BrN2O3
Molecular Weight269.05 g/mol
Exact Mass267.95
IUPAC Name2-bromo-4-(4-nitrophenyl)-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(-c2coc(Br)n2)cc1
InChIInChI=1S/C9H5BrN2O3/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H
InChIKeyWLLGKBFWBANHMR-UHFFFAOYSA-N
XLogP3.01
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine
CID 142140953
4-(4-nitrophenyl)oxadiazole
CID 18950797
5-chloro-3-(4-nitrophenyl)-1,2-oxazole
CID 15258968
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine
CID 79555607
3-(4-nitrophenyl)oxazin-6-one
CID 759154
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074
4-[2,6-bis(4-nitrophenyl)-4-pyridinyl]phenol
CID 141380710
7-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridine
CID 45158643
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2-oxazole
CID 165349290
2,4,6-tris[4-(4-nitrophenoxy)phenyl]pyridine
CID 71623316

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-nitrophenyl)-1,3-oxazole?
The IUPAC name of 2-bromo-4-(4-nitrophenyl)-1,3-oxazole (CID 102974582) is 2-bromo-4-(4-nitrophenyl)-1,3-oxazole.
What is the SMILES notation for 2-bromo-4-(4-nitrophenyl)-1,3-oxazole?
The canonical SMILES for 2-bromo-4-(4-nitrophenyl)-1,3-oxazole is O=[N+]([O-])c1ccc(-c2coc(Br)n2)cc1.
What is the InChIKey of 2-bromo-4-(4-nitrophenyl)-1,3-oxazole?
The InChIKey is WLLGKBFWBANHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O3/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H.
What are the key properties of 2-bromo-4-(4-nitrophenyl)-1,3-oxazole?
2-bromo-4-(4-nitrophenyl)-1,3-oxazole has a molecular weight of 269.05 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-nitrophenyl)-1,3-oxazole is sourced from PubChem (CID 102974582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).