3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione

C7H6O3 — CID 89222870

IUPAC3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=CC(=O)C(=O)C(O)=C1
InChIInChI=1S/C7H6O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8H,1H3
InChIKeyHSAJZMGZBPEVJF-UHFFFAOYSA-N
MW138.12 g/mol
LogP0.53
Rot. Bonds

About 3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione

3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione (PubChem CID 89222870) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione
PubChem CID89222870
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=CC(=O)C(=O)C(O)=C1
InChIInChI=1S/C7H6O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8H,1H3
InChIKeyHSAJZMGZBPEVJF-UHFFFAOYSA-N
XLogP0.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione (CID 89222870) is 3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione is CC1=CC(=O)C(=O)C(O)=C1.
What is the InChIKey of 3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is HSAJZMGZBPEVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8H,1H3.
What are the key properties of 3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione?
3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 138.12 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 89222870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).