3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one

C13H16N2O3 — CID 135401638

IUPAC3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one
SMILESCc1cc(/N=C/C2=C(O)CC(C)(C)CC2=O)no1
InChIInChI=1S/C13H16N2O3/c1-8-4-12(15-18-8)14-7-9-10(16)5-13(2,3)6-11(9)17/h4,7,16H,5-6H2,1-3H3/b14-7+
InChIKeyBYWYNHQUYBLCKC-VGOFMYFVSA-N
MW248.28 g/mol
LogP2.89
Rot. Bonds2

About 3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one (PubChem CID 135401638) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one
PubChem CID135401638
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one
SMILESCc1cc(/N=C/C2=C(O)CC(C)(C)CC2=O)no1
InChIInChI=1S/C13H16N2O3/c1-8-4-12(15-18-8)14-7-9-10(16)5-13(2,3)6-11(9)17/h4,7,16H,5-6H2,1-3H3/b14-7+
InChIKeyBYWYNHQUYBLCKC-VGOFMYFVSA-N
XLogP2.89
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 170908195
3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135492765
3-hydroxy-5,5-dimethyl-2-[(2-methylsulfanylphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135441970
3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135678181
2-(cyclopentyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135530987
3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135659940
3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135959216
2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135591453
2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135410672
2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137203920
2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135957505
3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride
CID 135450438

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one (CID 135401638) is 3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one is Cc1cc(/N=C/C2=C(O)CC(C)(C)CC2=O)no1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one?
The InChIKey is BYWYNHQUYBLCKC-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-4-12(15-18-8)14-7-9-10(16)5-13(2,3)6-11(9)17/h4,7,16H,5-6H2,1-3H3/b14-7+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one has a molecular weight of 248.28 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135401638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).