5-aminoisoindole-2-carboxylic acid

C9H8N2O2 — CID 67016441

IUPAC5-aminoisoindole-2-carboxylic acid
SMILESNc1ccc2cn(C(=O)O)cc2c1
InChIInChI=1S/C9H8N2O2/c10-8-2-1-6-4-11(9(12)13)5-7(6)3-8/h1-5H,10H2,(H,12,13)
InChIKeyVIZBQJZLOWOACJ-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.75
Rot. Bonds

About 5-aminoisoindole-2-carboxylic acid

5-aminoisoindole-2-carboxylic acid (PubChem CID 67016441) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 5-aminoisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-aminoisoindole-2-carboxylic acid
PubChem CID67016441
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name5-aminoisoindole-2-carboxylic acid
SMILESNc1ccc2cn(C(=O)O)cc2c1
InChIInChI=1S/C9H8N2O2/c10-8-2-1-6-4-11(9(12)13)5-7(6)3-8/h1-5H,10H2,(H,12,13)
InChIKeyVIZBQJZLOWOACJ-UHFFFAOYSA-N
XLogP1.75
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-aminoisoindole-2-carboxylic acid?
The IUPAC name of 5-aminoisoindole-2-carboxylic acid (CID 67016441) is 5-aminoisoindole-2-carboxylic acid.
What is the SMILES notation for 5-aminoisoindole-2-carboxylic acid?
The canonical SMILES for 5-aminoisoindole-2-carboxylic acid is Nc1ccc2cn(C(=O)O)cc2c1.
What is the InChIKey of 5-aminoisoindole-2-carboxylic acid?
The InChIKey is VIZBQJZLOWOACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-8-2-1-6-4-11(9(12)13)5-7(6)3-8/h1-5H,10H2,(H,12,13).
What are the key properties of 5-aminoisoindole-2-carboxylic acid?
5-aminoisoindole-2-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of 1.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminoisoindole-2-carboxylic acid is sourced from PubChem (CID 67016441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).