3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one

C14H16N2O2 — CID 135443584

IUPAC3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/N=N/c2ccccc2)=C(O)C1
InChIInChI=1S/C14H16N2O2/c1-14(2)8-11(17)13(12(18)9-14)16-15-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3/b16-15+
InChIKeyMBLHRGPIONZLQE-FOCLMDBBSA-N
MW244.29 g/mol
LogP3.93
Rot. Bonds2

About 3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one (PubChem CID 135443584) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one
PubChem CID135443584
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/N=N/c2ccccc2)=C(O)C1
InChIInChI=1S/C14H16N2O2/c1-14(2)8-11(17)13(12(18)9-14)16-15-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3/b16-15+
InChIKeyMBLHRGPIONZLQE-FOCLMDBBSA-N
XLogP3.93
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.93
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 3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one (CID 135443584) is 3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/N=N/c2ccccc2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one?
The InChIKey is MBLHRGPIONZLQE-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2)8-11(17)13(12(18)9-14)16-15-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3/b16-15+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-phenyldiazenylcyclohex-2-en-1-one has a molecular weight of 244.29 g/mol, XLogP of 3.93, 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-phenyldiazenylcyclohex-2-en-1-one is sourced from PubChem (CID 135443584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).