2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione

C16H13NO3 — CID 64795157

IUPAC2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1O
InChIInChI=1S/C16H13NO3/c1-10-6-7-12(9-14(10)18)17-15(19)8-11-4-2-3-5-13(11)16(17)20/h2-7,9,18H,8H2,1H3
InChIKeyWQTLSXAXYXABEI-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.43
Rot. Bonds1

About 2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione

2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 64795157) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione
PubChem CID64795157
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1O
InChIInChI=1S/C16H13NO3/c1-10-6-7-12(9-14(10)18)17-15(19)8-11-4-2-3-5-13(11)16(17)20/h2-7,9,18H,8H2,1H3
InChIKeyWQTLSXAXYXABEI-UHFFFAOYSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-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 2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione (CID 64795157) is 2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione is Cc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is WQTLSXAXYXABEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10-6-7-12(9-14(10)18)17-15(19)8-11-4-2-3-5-13(11)16(17)20/h2-7,9,18H,8H2,1H3.
What are the key properties of 2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione?
2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 267.28 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 64795157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).