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

C16H20N2O2 — CID 135449267

IUPAC3-hydroxy-5,5-dimethyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCc2ccccn2)=C(O)C1
InChIInChI=1S/C16H20N2O2/c1-16(2)9-14(19)13(15(20)10-16)11-17-8-6-12-5-3-4-7-18-12/h3-5,7,11,19H,6,8-10H2,1-2H3/b17-11+
InChIKeyNWYVRNKFKPZVEY-GZTJUZNOSA-N
MW272.35 g/mol
LogP2.90
Rot. Bonds4

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

3-hydroxy-5,5-dimethyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135449267) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohex-2-en-1-one
PubChem CID135449267
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-hydroxy-5,5-dimethyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCc2ccccn2)=C(O)C1
InChIInChI=1S/C16H20N2O2/c1-16(2)9-14(19)13(15(20)10-16)11-17-8-6-12-5-3-4-7-18-12/h3-5,7,11,19H,6,8-10H2,1-2H3/b17-11+
InChIKeyNWYVRNKFKPZVEY-GZTJUZNOSA-N
XLogP2.90
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.90
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-(2-pyridin-2-ylethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohex-2-en-1-one (CID 135449267) is 3-hydroxy-5,5-dimethyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/CCc2ccccn2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is NWYVRNKFKPZVEY-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2)9-14(19)13(15(20)10-16)11-17-8-6-12-5-3-4-7-18-12/h3-5,7,11,19H,6,8-10H2,1-2H3/b17-11+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 272.35 g/mol, XLogP of 2.90, 4 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-(2-pyridin-2-ylethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135449267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).