4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione

C15H13NO4 — CID 91084054

IUPAC4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione
SMILESO=C1CCC(n2c(O)c3ccccc3cc2=O)C(=O)C1
InChIInChI=1S/C15H13NO4/c17-10-5-6-12(13(18)8-10)16-14(19)7-9-3-1-2-4-11(9)15(16)20/h1-4,7,12,20H,5-6,8H2
InChIKeyAQLSNWLPGREJAC-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.57
Rot. Bonds1

About 4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione

4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione (PubChem CID 91084054) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione
PubChem CID91084054
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione
SMILESO=C1CCC(n2c(O)c3ccccc3cc2=O)C(=O)C1
InChIInChI=1S/C15H13NO4/c17-10-5-6-12(13(18)8-10)16-14(19)7-9-3-1-2-4-11(9)15(16)20/h1-4,7,12,20H,5-6,8H2
InChIKeyAQLSNWLPGREJAC-UHFFFAOYSA-N
XLogP1.57
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-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 4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione?
The IUPAC name of 4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione (CID 91084054) is 4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione?
The canonical SMILES for 4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione is O=C1CCC(n2c(O)c3ccccc3cc2=O)C(=O)C1.
What is the InChIKey of 4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione?
The InChIKey is AQLSNWLPGREJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-10-5-6-12(13(18)8-10)16-14(19)7-9-3-1-2-4-11(9)15(16)20/h1-4,7,12,20H,5-6,8H2.
What are the key properties of 4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione?
4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione has a molecular weight of 271.27 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3-oxoisoquinolin-2-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 91084054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).