4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid

C14H13NO5 — CID 66240294

IUPAC4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C14H13NO5/c16-12-5-8-3-1-2-4-9(8)13(17)15(12)11-7-20-6-10(11)14(18)19/h1-4,10-11H,5-7H2,(H,18,19)
InChIKeyMLXNMZPVEZMAMN-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.31
Rot. Bonds2

About 4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid

4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid (PubChem CID 66240294) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid
PubChem CID66240294
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C14H13NO5/c16-12-5-8-3-1-2-4-9(8)13(17)15(12)11-7-20-6-10(11)14(18)19/h1-4,10-11H,5-7H2,(H,18,19)
InChIKeyMLXNMZPVEZMAMN-UHFFFAOYSA-N
XLogP0.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid 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-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid?
The IUPAC name of 4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid (CID 66240294) is 4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid is O=C(O)C1COCC1N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid?
The InChIKey is MLXNMZPVEZMAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c16-12-5-8-3-1-2-4-9(8)13(17)15(12)11-7-20-6-10(11)14(18)19/h1-4,10-11H,5-7H2,(H,18,19).
What are the key properties of 4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid?
4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 66240294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).