3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one

C15H18N2O3 — CID 135444406

IUPAC3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(/N=N/C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C15H18N2O3/c1-15(2)8-12(18)14(13(19)9-15)17-16-10-4-6-11(20-3)7-5-10/h4-7,18H,8-9H2,1-3H3/b17-16+
InChIKeyFNXYYYSWILMZLD-WUKNDPDISA-N
MW274.32 g/mol
LogP3.94
Rot. Bonds3

About 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135444406) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135444406
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(/N=N/C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C15H18N2O3/c1-15(2)8-12(18)14(13(19)9-15)17-16-10-4-6-11(20-3)7-5-10/h4-7,18H,8-9H2,1-3H3/b17-16+
InChIKeyFNXYYYSWILMZLD-WUKNDPDISA-N
XLogP3.94
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135444406) is 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one is COc1ccc(/N=N/C2=C(O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is FNXYYYSWILMZLD-WUKNDPDISA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2)8-12(18)14(13(19)9-15)17-16-10-4-6-11(20-3)7-5-10/h4-7,18H,8-9H2,1-3H3/b17-16+.
What are the key properties of 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 274.32 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135444406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).