tert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C12H15BrN2O3 — CID 130366967

IUPACtert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2nc(Br)ccc21
InChIInChI=1S/C12H15BrN2O3/c1-12(2,3)18-11(16)15-6-7-17-10-8(15)4-5-9(13)14-10/h4-5H,6-7H2,1-3H3
InChIKeyWSZHTABXNDTBRO-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.98
Rot. Bonds

About tert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 130366967) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is tert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID130366967
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Nametert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2nc(Br)ccc21
InChIInChI=1S/C12H15BrN2O3/c1-12(2,3)18-11(16)15-6-7-17-10-8(15)4-5-9(13)14-10/h4-5H,6-7H2,1-3H3
InChIKeyWSZHTABXNDTBRO-UHFFFAOYSA-N
XLogP2.98
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 130366967) is tert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is CC(C)(C)OC(=O)N1CCOc2nc(Br)ccc21.
What is the InChIKey of tert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is WSZHTABXNDTBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-12(2,3)18-11(16)15-6-7-17-10-8(15)4-5-9(13)14-10/h4-5H,6-7H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 315.17 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 130366967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).