3H-isoindole-2,3a-dicarboxylic acid

C10H9NO4 — CID 152711168

IUPAC3H-isoindole-2,3a-dicarboxylic acid
SMILESO=C(O)N1C=C2C=CC=CC2(C(=O)O)C1
InChIInChI=1S/C10H9NO4/c12-8(13)10-4-2-1-3-7(10)5-11(6-10)9(14)15/h1-5H,6H2,(H,12,13)(H,14,15)
InChIKeyZTPXSFLESKDOLP-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.06
Rot. Bonds1

About 3H-isoindole-2,3a-dicarboxylic acid

3H-isoindole-2,3a-dicarboxylic acid (PubChem CID 152711168) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3H-isoindole-2,3a-dicarboxylic acid.

Molecular Properties

Compound Name3H-isoindole-2,3a-dicarboxylic acid
PubChem CID152711168
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name3H-isoindole-2,3a-dicarboxylic acid
SMILESO=C(O)N1C=C2C=CC=CC2(C(=O)O)C1
InChIInChI=1S/C10H9NO4/c12-8(13)10-4-2-1-3-7(10)5-11(6-10)9(14)15/h1-5H,6H2,(H,12,13)(H,14,15)
InChIKeyZTPXSFLESKDOLP-UHFFFAOYSA-N
XLogP1.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3H-isoindole-2,3a-dicarboxylic acid?
The IUPAC name of 3H-isoindole-2,3a-dicarboxylic acid (CID 152711168) is 3H-isoindole-2,3a-dicarboxylic acid.
What is the SMILES notation for 3H-isoindole-2,3a-dicarboxylic acid?
The canonical SMILES for 3H-isoindole-2,3a-dicarboxylic acid is O=C(O)N1C=C2C=CC=CC2(C(=O)O)C1.
What is the InChIKey of 3H-isoindole-2,3a-dicarboxylic acid?
The InChIKey is ZTPXSFLESKDOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c12-8(13)10-4-2-1-3-7(10)5-11(6-10)9(14)15/h1-5H,6H2,(H,12,13)(H,14,15).
What are the key properties of 3H-isoindole-2,3a-dicarboxylic acid?
3H-isoindole-2,3a-dicarboxylic acid has a molecular weight of 207.19 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-isoindole-2,3a-dicarboxylic acid is sourced from PubChem (CID 152711168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).