1,3-dihydroxy-2H-isoindole-5-carboxylic acid

C9H7NO4 — CID 170693608

IUPAC1,3-dihydroxy-2H-isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(O)[nH]c(O)c2c1
InChIInChI=1S/C9H7NO4/c11-7-5-2-1-4(9(13)14)3-6(5)8(12)10-7/h1-3,10-12H,(H,13,14)
InChIKeyXHJXUZKQWDLSKR-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.28
Rot. Bonds1

About 1,3-dihydroxy-2H-isoindole-5-carboxylic acid

1,3-dihydroxy-2H-isoindole-5-carboxylic acid (PubChem CID 170693608) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 1,3-dihydroxy-2H-isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dihydroxy-2H-isoindole-5-carboxylic acid
PubChem CID170693608
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name1,3-dihydroxy-2H-isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(O)[nH]c(O)c2c1
InChIInChI=1S/C9H7NO4/c11-7-5-2-1-4(9(13)14)3-6(5)8(12)10-7/h1-3,10-12H,(H,13,14)
InChIKeyXHJXUZKQWDLSKR-UHFFFAOYSA-N
XLogP1.28
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-oxo-2H-isoquinoline-7-carboxylic acid
CID 115063547
3-iodo-1H-indole-5-carboxylic acid
CID 50990518
7-fluoro-9-oxo-10H-acridine-2-carboxylic acid
CID 75478956
1-oxo-2H-isoquinoline-6-carboxylic acid
CID 58252554
4-hydroxy-2-oxo-3-phenyl-1H-quinoline-6-carboxylic acid
CID 54737899
oxophosphane;terephthalic acid
CID 175391404
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
terephthalic acid
CID 160582437
9,10-dihydroxy-5,8-dioxo-6,7-dihydroanthracene-2-carboxylic acid
CID 23075085
3-fluoro-2H-indazole-5-carboxylic acid
CID 118879459
3-(4-fluorophenyl)-1H-indazole-6-carboxylic acid
CID 39218370
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetracarboxylic acid
CID 135483415

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-2H-isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dihydroxy-2H-isoindole-5-carboxylic acid (CID 170693608) is 1,3-dihydroxy-2H-isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dihydroxy-2H-isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dihydroxy-2H-isoindole-5-carboxylic acid is O=C(O)c1ccc2c(O)[nH]c(O)c2c1.
What is the InChIKey of 1,3-dihydroxy-2H-isoindole-5-carboxylic acid?
The InChIKey is XHJXUZKQWDLSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-7-5-2-1-4(9(13)14)3-6(5)8(12)10-7/h1-3,10-12H,(H,13,14).
What are the key properties of 1,3-dihydroxy-2H-isoindole-5-carboxylic acid?
1,3-dihydroxy-2H-isoindole-5-carboxylic acid has a molecular weight of 193.16 g/mol, XLogP of 1.28, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-2H-isoindole-5-carboxylic acid is sourced from PubChem (CID 170693608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).