tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate

C9H11Br2NO3 — CID 172993655

IUPACtert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Br)=COC=C1Br
InChIInChI=1S/C9H11Br2NO3/c1-9(2,3)15-8(13)12-6(10)4-14-5-7(12)11/h4-5H,1-3H3
InChIKeyNIHNORXRBCLKGJ-UHFFFAOYSA-N
MW341.00 g/mol
LogP3.64
Rot. Bonds

About tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate

tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate (PubChem CID 172993655) has the molecular formula C9H11Br2NO3 and a molecular weight of 341.00 g/mol. Its IUPAC name is tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate
PubChem CID172993655
Molecular FormulaC9H11Br2NO3
Molecular Weight341.00 g/mol
Exact Mass338.91
IUPAC Nametert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Br)=COC=C1Br
InChIInChI=1S/C9H11Br2NO3/c1-9(2,3)15-8(13)12-6(10)4-14-5-7(12)11/h4-5H,1-3H3
InChIKeyNIHNORXRBCLKGJ-UHFFFAOYSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.00
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate
CID 16733219
tert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate
CID 172993111
tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
CID 142544046
tert-butyl 6-bromo-5-methyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 172993096
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275
tert-butyl 2,6-bis(ethenyl)-4H-pyridine-1-carboxylate
CID 86054918
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate (CID 172993655) is tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate is CC(C)(C)OC(=O)N1C(Br)=COC=C1Br.
What is the InChIKey of tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate?
The InChIKey is NIHNORXRBCLKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2NO3/c1-9(2,3)15-8(13)12-6(10)4-14-5-7(12)11/h4-5H,1-3H3.
What are the key properties of tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate?
tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate has a molecular weight of 341.00 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 172993655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).