3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one

C13H13NO3 — CID 146647200

IUPAC3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/O
InChIInChI=1S/C13H13NO3/c15-12-6-10(9-4-2-1-3-5-9)7-13(16)11(12)8-14-17/h1-5,8,10,15,17H,6-7H2/b14-8+
InChIKeyMRHWGOKUMXMJEU-RIYZIHGNSA-N
MW231.25 g/mol
LogP2.41
Rot. Bonds2

About 3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one (PubChem CID 146647200) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
PubChem CID146647200
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/O
InChIInChI=1S/C13H13NO3/c15-12-6-10(9-4-2-1-3-5-9)7-13(16)11(12)8-14-17/h1-5,8,10,15,17H,6-7H2/b14-8+
InChIKeyMRHWGOKUMXMJEU-RIYZIHGNSA-N
XLogP2.41
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one
CID 135417122
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786
3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459491
2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411570
3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 135402604
3-hydroxy-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-5-phenylcyclohex-2-en-1-one
CID 135441962
2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411554
2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135481286
2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438782
3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459318
2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one
CID 146438355

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one (CID 146647200) is 3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1/C=N/O.
What is the InChIKey of 3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is MRHWGOKUMXMJEU-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H13NO3/c15-12-6-10(9-4-2-1-3-5-9)7-13(16)11(12)8-14-17/h1-5,8,10,15,17H,6-7H2/b14-8+.
What are the key properties of 3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 231.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 146647200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).