2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C12H17NO3 — CID 135759138

IUPAC2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C2=NCCOC2)=C(O)C1
InChIInChI=1S/C12H17NO3/c1-12(2)5-9(14)11(10(15)6-12)8-7-16-4-3-13-8/h14H,3-7H2,1-2H3
InChIKeyBMLWYDJOQCHADT-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.66
Rot. Bonds1

About 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135759138) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135759138
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C2=NCCOC2)=C(O)C1
InChIInChI=1S/C12H17NO3/c1-12(2)5-9(14)11(10(15)6-12)8-7-16-4-3-13-8/h14H,3-7H2,1-2H3
InChIKeyBMLWYDJOQCHADT-UHFFFAOYSA-N
XLogP1.66
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one
CID 135759156
3-hydroxy-5,5-dimethyl-2-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one
CID 135759142
3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one
CID 135508587
2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one
CID 135489620
2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137083423
3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one
CID 12551289
3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one
CID 135433726
sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate
CID 135810799
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 3970046
3-hydroxy-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5,5-dimethylcyclohex-2-en-1-one
CID 1234939
3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one
CID 136722325
3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
CID 135406178

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135759138) is 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(C2=NCCOC2)=C(O)C1.
What is the InChIKey of 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is BMLWYDJOQCHADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2)5-9(14)11(10(15)6-12)8-7-16-4-3-13-8/h14H,3-7H2,1-2H3.
What are the key properties of 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 223.27 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135759138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).