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

C11H9NO4 — CID 576490

IUPAC2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C11H9NO4/c13-9-5-7-3-1-2-4-8(7)11(16)12(9)6-10(14)15/h1-4H,5-6H2,(H,14,15)
InChIKeyPNBCSFDZKNXAAK-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.30
Rot. Bonds2

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

2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid (PubChem CID 576490) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid
PubChem CID576490
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C11H9NO4/c13-9-5-7-3-1-2-4-8(7)11(16)12(9)6-10(14)15/h1-4H,5-6H2,(H,14,15)
InChIKeyPNBCSFDZKNXAAK-UHFFFAOYSA-N
XLogP0.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Alrestatin
CID 2120
Virstatin
CID 145949
2-Methylhippuric Acid
CID 91637
N-Phthaloylglycine
CID 20825
N-benzoyl-N-methylglycine
CID 75728
2-methylisoquinoline-1,3,4(2H)-trione
CID 1714901
2-Benzylisoquinoline-1,3,4-trione
CID 11357566
2-Naphthalimidoethyl alcohol
CID 223681
2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 570005
1,3,4(2H)-Isoquinolinetrione, 2-(2-propenyl)-
CID 11629882
2-Phenethylisoquinoline-1,3,4-trione
CID 11652039
2-(2-Phenylethyl)-1,3(2H,4H)-isoquinolinedione
CID 713096

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid (CID 576490) is 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid is O=C(O)CN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid?
The InChIKey is PNBCSFDZKNXAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-9-5-7-3-1-2-4-8(7)11(16)12(9)6-10(14)15/h1-4H,5-6H2,(H,14,15).
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid?
2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid has a molecular weight of 219.20 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid is sourced from PubChem (CID 576490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).