3-hydroxy-5,5-dimethyl-2-(pyridin-4-yliminomethyl)cyclohex-2-en-1-one

C14H16N2O2 — CID 135449190

IUPAC3-hydroxy-5,5-dimethyl-2-(pyridin-4-yliminomethyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccncc2)=C(O)C1
InChIInChI=1S/C14H16N2O2/c1-14(2)7-12(17)11(13(18)8-14)9-16-10-3-5-15-6-4-10/h3-6,9,17H,7-8H2,1-2H3/b16-9+
InChIKeyQVEFXCXSVNLAOA-CXUHLZMHSA-N
MW244.29 g/mol
LogP2.99
Rot. Bonds2

About 3-hydroxy-5,5-dimethyl-2-(pyridin-4-yliminomethyl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(pyridin-4-yliminomethyl)cyclohex-2-en-1-one (PubChem CID 135449190) 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-4-yliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(pyridin-4-yliminomethyl)cyclohex-2-en-1-one
PubChem CID135449190
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-hydroxy-5,5-dimethyl-2-(pyridin-4-yliminomethyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccncc2)=C(O)C1
InChIInChI=1S/C14H16N2O2/c1-14(2)7-12(17)11(13(18)8-14)9-16-10-3-5-15-6-4-10/h3-6,9,17H,7-8H2,1-2H3/b16-9+
InChIKeyQVEFXCXSVNLAOA-CXUHLZMHSA-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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-(pyridin-4-yliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(pyridin-4-yliminomethyl)cyclohex-2-en-1-one (CID 135449190) is 3-hydroxy-5,5-dimethyl-2-(pyridin-4-yliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(pyridin-4-yliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(pyridin-4-yliminomethyl)cyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2ccncc2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(pyridin-4-yliminomethyl)cyclohex-2-en-1-one?
The InChIKey is QVEFXCXSVNLAOA-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2)7-12(17)11(13(18)8-14)9-16-10-3-5-15-6-4-10/h3-6,9,17H,7-8H2,1-2H3/b16-9+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(pyridin-4-yliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(pyridin-4-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-4-yliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135449190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).