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

C15H18N2O2 — CID 135401655

IUPAC3-hydroxy-5,5-dimethyl-2-[(5-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one
SMILESCc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)nc1
InChIInChI=1S/C15H18N2O2/c1-10-4-5-14(16-8-10)17-9-11-12(18)6-15(2,3)7-13(11)19/h4-5,8-9,18H,6-7H2,1-3H3/b17-9+
InChIKeyBFCPIVHSGNKQTR-RQZCQDPDSA-N
MW258.32 g/mol
LogP3.29
Rot. Bonds2

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

3-hydroxy-5,5-dimethyl-2-[(5-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one (PubChem CID 135401655) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[(5-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[(5-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one
PubChem CID135401655
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-hydroxy-5,5-dimethyl-2-[(5-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one
SMILESCc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)nc1
InChIInChI=1S/C15H18N2O2/c1-10-4-5-14(16-8-10)17-9-11-12(18)6-15(2,3)7-13(11)19/h4-5,8-9,18H,6-7H2,1-3H3/b17-9+
InChIKeyBFCPIVHSGNKQTR-RQZCQDPDSA-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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Related Compounds

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
3-(6-Aminopyridin-3-yl)propanoic acid
CID 18404603
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-[(5-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(5-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one (CID 135401655) is 3-hydroxy-5,5-dimethyl-2-[(5-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[(5-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[(5-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one is Cc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)nc1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[(5-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one?
The InChIKey is BFCPIVHSGNKQTR-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-4-5-14(16-8-10)17-9-11-12(18)6-15(2,3)7-13(11)19/h4-5,8-9,18H,6-7H2,1-3H3/b17-9+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[(5-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[(5-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-[(5-methyl-2-pyridinyl)iminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135401655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).