6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one

C12H15BrN2O3 — CID 116990825

IUPAC6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC(C)C(CO)C1Oc2ccc(Br)nc2NC1=O
InChIInChI=1S/C12H15BrN2O3/c1-6(2)7(5-16)10-12(17)15-11-8(18-10)3-4-9(13)14-11/h3-4,6-7,10,16H,5H2,1-2H3,(H,14,15,17)
InChIKeyPSFWAPZQGSPFIN-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.81
Rot. Bonds3

About 6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 116990825) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID116990825
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC(C)C(CO)C1Oc2ccc(Br)nc2NC1=O
InChIInChI=1S/C12H15BrN2O3/c1-6(2)7(5-16)10-12(17)15-11-8(18-10)3-4-9(13)14-11/h3-4,6-7,10,16H,5H2,1-2H3,(H,14,15,17)
InChIKeyPSFWAPZQGSPFIN-UHFFFAOYSA-N
XLogP1.81
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.81
H-Bond Donors ≤ 52
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 6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 116990825) is 6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one is CC(C)C(CO)C1Oc2ccc(Br)nc2NC1=O.
What is the InChIKey of 6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is PSFWAPZQGSPFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-6(2)7(5-16)10-12(17)15-11-8(18-10)3-4-9(13)14-11/h3-4,6-7,10,16H,5H2,1-2H3,(H,14,15,17).
What are the key properties of 6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 315.17 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 116990825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).