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

C13H13BrN2O3 — CID 116990799

IUPAC6-bromo-2-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1CCC(C2Oc3ccc(Br)nc3NC2=O)CC1
InChIInChI=1S/C13H13BrN2O3/c14-10-6-5-9-12(15-10)16-13(18)11(19-9)7-1-3-8(17)4-2-7/h5-7,11H,1-4H2,(H,15,16,18)
InChIKeyKDMXARAYZMJLNM-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.30
Rot. Bonds1

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

6-bromo-2-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 116990799) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 6-bromo-2-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-bromo-2-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID116990799
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name6-bromo-2-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1CCC(C2Oc3ccc(Br)nc3NC2=O)CC1
InChIInChI=1S/C13H13BrN2O3/c14-10-6-5-9-12(15-10)16-13(18)11(19-9)7-1-3-8(17)4-2-7/h5-7,11H,1-4H2,(H,15,16,18)
InChIKeyKDMXARAYZMJLNM-UHFFFAOYSA-N
XLogP2.30
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.30
H-Bond Donors ≤ 51
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-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-bromo-2-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 116990799) is 6-bromo-2-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-bromo-2-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-bromo-2-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one is O=C1CCC(C2Oc3ccc(Br)nc3NC2=O)CC1.
What is the InChIKey of 6-bromo-2-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is KDMXARAYZMJLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c14-10-6-5-9-12(15-10)16-13(18)11(19-9)7-1-3-8(17)4-2-7/h5-7,11H,1-4H2,(H,15,16,18).
What are the key properties of 6-bromo-2-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-bromo-2-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 325.16 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 116990799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).