2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C15H16N2O4 — CID 135406215

IUPAC2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/N=N/c2ccc3c(c2)OCO3)=C(O)C1
InChIInChI=1S/C15H16N2O4/c1-15(2)6-10(18)14(11(19)7-15)17-16-9-3-4-12-13(5-9)21-8-20-12/h3-5,18H,6-8H2,1-2H3/b17-16+
InChIKeyASUBDATWFYUSDY-WUKNDPDISA-N
MW288.30 g/mol
LogP3.66
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135406215) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135406215
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/N=N/c2ccc3c(c2)OCO3)=C(O)C1
InChIInChI=1S/C15H16N2O4/c1-15(2)6-10(18)14(11(19)7-15)17-16-9-3-4-12-13(5-9)21-8-20-12/h3-5,18H,6-8H2,1-2H3/b17-16+
InChIKeyASUBDATWFYUSDY-WUKNDPDISA-N
XLogP3.66
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide
CID 163159253
3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one
CID 135433726
2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135506670
3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one
CID 136644139
2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135894148
2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 123688422
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 2337495
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 5311530
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 11631043
methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate
CID 135583212
(4R)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7075014
N-(1,3-benzodioxol-5-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 36676045

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135406215) is 2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/N=N/c2ccc3c(c2)OCO3)=C(O)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ASUBDATWFYUSDY-WUKNDPDISA-N. The full InChI is InChI=1S/C15H16N2O4/c1-15(2)6-10(18)14(11(19)7-15)17-16-9-3-4-12-13(5-9)21-8-20-12/h3-5,18H,6-8H2,1-2H3/b17-16+.
What are the key properties of 2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 288.30 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135406215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).