1,3-dioxo-4H-isoquinoline-7-carboxylic acid

C10H7NO4 — CID 122483610

IUPAC1,3-dioxo-4H-isoquinoline-7-carboxylic acid
SMILESO=C1Cc2ccc(C(=O)O)cc2C(=O)N1
InChIInChI=1S/C10H7NO4/c12-8-4-5-1-2-6(10(14)15)3-7(5)9(13)11-8/h1-3H,4H2,(H,14,15)(H,11,12,13)
InChIKeyROWDWMZXFXQXCW-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.20
Rot. Bonds1

About 1,3-dioxo-4H-isoquinoline-7-carboxylic acid

1,3-dioxo-4H-isoquinoline-7-carboxylic acid (PubChem CID 122483610) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 1,3-dioxo-4H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-4H-isoquinoline-7-carboxylic acid
PubChem CID122483610
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name1,3-dioxo-4H-isoquinoline-7-carboxylic acid
SMILESO=C1Cc2ccc(C(=O)O)cc2C(=O)N1
InChIInChI=1S/C10H7NO4/c12-8-4-5-1-2-6(10(14)15)3-7(5)9(13)11-8/h1-3H,4H2,(H,14,15)(H,11,12,13)
InChIKeyROWDWMZXFXQXCW-UHFFFAOYSA-N
XLogP0.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-4H-isoquinoline-7-carboxylic acid?
The IUPAC name of 1,3-dioxo-4H-isoquinoline-7-carboxylic acid (CID 122483610) is 1,3-dioxo-4H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-4H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 1,3-dioxo-4H-isoquinoline-7-carboxylic acid is O=C1Cc2ccc(C(=O)O)cc2C(=O)N1.
What is the InChIKey of 1,3-dioxo-4H-isoquinoline-7-carboxylic acid?
The InChIKey is ROWDWMZXFXQXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c12-8-4-5-1-2-6(10(14)15)3-7(5)9(13)11-8/h1-3H,4H2,(H,14,15)(H,11,12,13).
What are the key properties of 1,3-dioxo-4H-isoquinoline-7-carboxylic acid?
1,3-dioxo-4H-isoquinoline-7-carboxylic acid has a molecular weight of 205.17 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-4H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 122483610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).