4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole

C8H9BrN2O2 — CID 83919589

IUPAC4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole
SMILESCC(C)(C)c1onc(N=C=O)c1Br
InChIInChI=1S/C8H9BrN2O2/c1-8(2,3)6-5(9)7(10-4-12)11-13-6/h1-3H3
InChIKeyRJGUDEIDEKIAPE-UHFFFAOYSA-N
MW245.08 g/mol
LogP2.70
Rot. Bonds1

About 4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole

4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole (PubChem CID 83919589) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole.

Molecular Properties

Compound Name4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole
PubChem CID83919589
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole
SMILESCC(C)(C)c1onc(N=C=O)c1Br
InChIInChI=1S/C8H9BrN2O2/c1-8(2,3)6-5(9)7(10-4-12)11-13-6/h1-3H3
InChIKeyRJGUDEIDEKIAPE-UHFFFAOYSA-N
XLogP2.70
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-tert-butyl-3-methyl-1,2-oxazole
CID 135170621
3,4,5-tritert-butyl-1,2-oxazole
CID 21040090
3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile
CID 118920401
1,3-ditert-butyl-5-isocyanatobenzene
CID 19840077
5-tert-butyl-3-chloro-1,2-oxazol-4-amine
CID 82411326
5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile
CID 82373257
3-bromo-2-tert-butyl-4-fluorofuran
CID 152901299
3-isocyanato-4-methyl-1,2,5-thiadiazole
CID 83913976
5-tert-butyl-4-chloro-1,2-oxazol-3-amine
CID 79555596
5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole
CID 117210406
3-isocyanato-5-(2-methylpropyl)-1,2-oxazole
CID 71363870
5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate
CID 56924170

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole?
The IUPAC name of 4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole (CID 83919589) is 4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole.
What is the SMILES notation for 4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole?
The canonical SMILES for 4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole is CC(C)(C)c1onc(N=C=O)c1Br.
What is the InChIKey of 4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole?
The InChIKey is RJGUDEIDEKIAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-8(2,3)6-5(9)7(10-4-12)11-13-6/h1-3H3.
What are the key properties of 4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole?
4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole has a molecular weight of 245.08 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-tert-butyl-3-isocyanato-1,2-oxazole is sourced from PubChem (CID 83919589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).