3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one

C14H16N2O2 — CID 135463823

IUPAC3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C=Nc2ccccn2)=C(O)C1
InChIInChI=1S/C14H16N2O2/c1-14(2)7-11(17)10(12(18)8-14)9-16-13-5-3-4-6-15-13/h3-6,9,17H,7-8H2,1-2H3
InChIKeyMRMJYYSCIZWIOJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.99
Rot. Bonds2

About 3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one (PubChem CID 135463823) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one
PubChem CID135463823
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C=Nc2ccccn2)=C(O)C1
InChIInChI=1S/C14H16N2O2/c1-14(2)7-11(17)10(12(18)8-14)9-16-13-5-3-4-6-15-13/h3-6,9,17H,7-8H2,1-2H3
InChIKeyMRMJYYSCIZWIOJ-UHFFFAOYSA-N
XLogP2.99
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-Dimethyl-2-{[(5-methyl-2-pyridinyl)amino]methylene}-1,3-cyclohexanedione
CID 135401655
5,5-Dimethyl-2-[(pyridin-4-ylamino)methylidene]cyclohexane-1,3-dione
CID 135449190
5,5-Dimethyl-2-({[(pyridin-2-YL)methyl]amino}methylidene)cyclohexane-1,3-dione
CID 135449265
5,5-Dimethyl-2-({[2-(2-pyridinyl)ethyl]amino}methylene)-1,3-cyclohexanedione
CID 135449267
5,5-Dimethyl-2-[(3-pyridinylamino)methylene]-1,3-cyclohexanedione
CID 135431860
2-{[(5-Chloropyridin-2-yl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135513619
3-Hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135500226
3-[2-(Diethylamino)-4-pyridyl]propanoic acid
CID 90487991
5,5-Dimethyl-2-[(pyridin-2-ylamino)methylidene]cyclohexane-1,3-dione
CID 135446714
2-[[[2-[(4,4-Dimethyl-2,6-dioxocyclohexylidene)methylamino]pyridin-3-yl]amino]methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 135464499
5,5-Dimethyl-2-[[(6-methylpyridin-2-yl)amino]methylidene]cyclohexane-1,3-dione
CID 135441992
5,5-Dimethyl-2-({[(pyridin-3-YL)methyl]amino}methylidene)cyclohexane-1,3-dione
CID 135449273

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one (CID 135463823) is 3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one is CC1(C)CC(=O)C(C=Nc2ccccn2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one?
The InChIKey is MRMJYYSCIZWIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2)7-11(17)10(12(18)8-14)9-16-13-5-3-4-6-15-13/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one has a molecular weight of 244.29 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-(pyridin-2-yliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135463823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).