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

C14H15FN2O2 — CID 135672296

IUPAC2-[(3-fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/N=N/c2cccc(F)c2)=C(O)C1
InChIInChI=1S/C14H15FN2O2/c1-14(2)7-11(18)13(12(19)8-14)17-16-10-5-3-4-9(15)6-10/h3-6,18H,7-8H2,1-2H3/b17-16+
InChIKeySPEFLQVNCDNVFE-WUKNDPDISA-N
MW262.28 g/mol
LogP4.07
Rot. Bonds2

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

2-[(3-fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135672296) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135672296
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name2-[(3-fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/N=N/c2cccc(F)c2)=C(O)C1
InChIInChI=1S/C14H15FN2O2/c1-14(2)7-11(18)13(12(19)8-14)17-16-10-5-3-4-9(15)6-10/h3-6,18H,7-8H2,1-2H3/b17-16+
InChIKeySPEFLQVNCDNVFE-WUKNDPDISA-N
XLogP4.07
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(3-fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(3-fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135672296) is 2-[(3-fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(3-fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(3-fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/N=N/c2cccc(F)c2)=C(O)C1.
What is the InChIKey of 2-[(3-fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is SPEFLQVNCDNVFE-WUKNDPDISA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-14(2)7-11(18)13(12(19)8-14)17-16-10-5-3-4-9(15)6-10/h3-6,18H,7-8H2,1-2H3/b17-16+.
What are the key properties of 2-[(3-fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(3-fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 262.28 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135672296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).