3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one

C14H15NO3 — CID 135432631

IUPAC3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one
SMILESCOc1ccc(/N=C/C2=C(O)CCCC2=O)cc1
InChIInChI=1S/C14H15NO3/c1-18-11-7-5-10(6-8-11)15-9-12-13(16)3-2-4-14(12)17/h5-9,16H,2-4H2,1H3/b15-9+
InChIKeyCOKMUFVOIWKCCF-OQLLNIDSSA-N
MW245.28 g/mol
LogP2.96
Rot. Bonds3

About 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one

3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one (PubChem CID 135432631) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one
PubChem CID135432631
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one
SMILESCOc1ccc(/N=C/C2=C(O)CCCC2=O)cc1
InChIInChI=1S/C14H15NO3/c1-18-11-7-5-10(6-8-11)15-9-12-13(16)3-2-4-14(12)17/h5-9,16H,2-4H2,1H3/b15-9+
InChIKeyCOKMUFVOIWKCCF-OQLLNIDSSA-N
XLogP2.96
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.96
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

3-hydroxy-5-(4-methoxyphenyl)-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135442021
3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one
CID 135449729
hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721324
tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721297
nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721292
2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 135672019
ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135470572
3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol
CID 136775481
3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135492765
2-[(2-fluorophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 135427608
3-hydroxy-2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]cyclopent-2-en-1-one
CID 135528357
3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135678181

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one (CID 135432631) is 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one is COc1ccc(/N=C/C2=C(O)CCCC2=O)cc1.
What is the InChIKey of 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one?
The InChIKey is COKMUFVOIWKCCF-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H15NO3/c1-18-11-7-5-10(6-8-11)15-9-12-13(16)3-2-4-14(12)17/h5-9,16H,2-4H2,1H3/b15-9+.
What are the key properties of 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one?
3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one has a molecular weight of 245.28 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135432631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).