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

C14H15NO5 — CID 62478449

IUPAC2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C14H15NO5/c1-20-7-6-11(14(18)19)15-12(16)8-9-4-2-3-5-10(9)13(15)17/h2-5,11H,6-8H2,1H3,(H,18,19)
InChIKeyNVYSKXCOSBQDRC-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.70
Rot. Bonds5

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

2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid (PubChem CID 62478449) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid
PubChem CID62478449
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C14H15NO5/c1-20-7-6-11(14(18)19)15-12(16)8-9-4-2-3-5-10(9)13(15)17/h2-5,11H,6-8H2,1H3,(H,18,19)
InChIKeyNVYSKXCOSBQDRC-UHFFFAOYSA-N
XLogP0.70
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic 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 2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid (CID 62478449) is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid is COCCC(C(=O)O)N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid?
The InChIKey is NVYSKXCOSBQDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-20-7-6-11(14(18)19)15-12(16)8-9-4-2-3-5-10(9)13(15)17/h2-5,11H,6-8H2,1H3,(H,18,19).
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid?
2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid is sourced from PubChem (CID 62478449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).