3-hydroxy-5,5-dimethyl-2-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one

C15H18N2O2 — CID 135441992

IUPAC3-hydroxy-5,5-dimethyl-2-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one
SMILESCc1cccc(/N=C/C2=C(O)CC(C)(C)CC2=O)n1
InChIInChI=1S/C15H18N2O2/c1-10-5-4-6-14(17-10)16-9-11-12(18)7-15(2,3)8-13(11)19/h4-6,9,18H,7-8H2,1-3H3/b16-9+
InChIKeyWBSPSQGFYXUBRW-CXUHLZMHSA-N
MW258.32 g/mol
LogP3.29
Rot. Bonds2

About 3-hydroxy-5,5-dimethyl-2-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one (PubChem CID 135441992) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one
PubChem CID135441992
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-hydroxy-5,5-dimethyl-2-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one
SMILESCc1cccc(/N=C/C2=C(O)CC(C)(C)CC2=O)n1
InChIInChI=1S/C15H18N2O2/c1-10-5-4-6-14(17-10)16-9-11-12(18)7-15(2,3)8-13(11)19/h4-6,9,18H,7-8H2,1-3H3/b16-9+
InChIKeyWBSPSQGFYXUBRW-CXUHLZMHSA-N
XLogP3.29
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.29
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-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one (CID 135441992) is 3-hydroxy-5,5-dimethyl-2-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one is Cc1cccc(/N=C/C2=C(O)CC(C)(C)CC2=O)n1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one?
The InChIKey is WBSPSQGFYXUBRW-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-5-4-6-14(17-10)16-9-11-12(18)7-15(2,3)8-13(11)19/h4-6,9,18H,7-8H2,1-3H3/b16-9+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one has a molecular weight of 258.32 g/mol, XLogP of 3.29, 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-[(E)-(6-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135441992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).