1,3-dioxo-4H-isoquinoline-6-carboxylic acid

C10H7NO4 — CID 68699178

IUPAC1,3-dioxo-4H-isoquinoline-6-carboxylic acid
SMILESO=C1Cc2cc(C(=O)O)ccc2C(=O)N1
InChIInChI=1S/C10H7NO4/c12-8-4-6-3-5(10(14)15)1-2-7(6)9(13)11-8/h1-3H,4H2,(H,14,15)(H,11,12,13)
InChIKeyXRCRHARXUBNARG-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.20
Rot. Bonds1

About 1,3-dioxo-4H-isoquinoline-6-carboxylic acid

1,3-dioxo-4H-isoquinoline-6-carboxylic acid (PubChem CID 68699178) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 1,3-dioxo-4H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-4H-isoquinoline-6-carboxylic acid
PubChem CID68699178
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name1,3-dioxo-4H-isoquinoline-6-carboxylic acid
SMILESO=C1Cc2cc(C(=O)O)ccc2C(=O)N1
InChIInChI=1S/C10H7NO4/c12-8-4-6-3-5(10(14)15)1-2-7(6)9(13)11-8/h1-3H,4H2,(H,14,15)(H,11,12,13)
InChIKeyXRCRHARXUBNARG-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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Related Compounds

Trimellitimide
CID 88439
1,4-Dioxo-1,2,3,4-tetrahydrophthalazine-6-carboxylic acid
CID 309056
1,2,3,4-Tetrahydro-Isoquinoline-7-Carboxylic Acid
CID 4178308
1,3-Dioxo-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid
CID 122483610
1,2,3,4-Tetrahydroisoquinoline-6-Carboxylic Acid
CID 21888155
1,2,3,4-Tetrahydroisoquinoline-6-carboxylic acid hydrochloride
CID 121234990
1,2,3,4-Tetrahydroisoquinoline-7-carboxylic acid hydrochloride
CID 53420299
1,3-Bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid
CID 3531088
2-Amino-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-6-carboxylic acid
CID 786782
4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 166629700
6-(3-hydroxyphenyl)-4H-isoquinoline-1,3-dione
CID 122483588
4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid
CID 122483591

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-4H-isoquinoline-6-carboxylic acid?
The IUPAC name of 1,3-dioxo-4H-isoquinoline-6-carboxylic acid (CID 68699178) is 1,3-dioxo-4H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-4H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 1,3-dioxo-4H-isoquinoline-6-carboxylic acid is O=C1Cc2cc(C(=O)O)ccc2C(=O)N1.
What is the InChIKey of 1,3-dioxo-4H-isoquinoline-6-carboxylic acid?
The InChIKey is XRCRHARXUBNARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c12-8-4-6-3-5(10(14)15)1-2-7(6)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-6-carboxylic acid?
1,3-dioxo-4H-isoquinoline-6-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-6-carboxylic acid is sourced from PubChem (CID 68699178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).