1-aminoisoindole-1-carboxylic acid

C9H8N2O2 — CID 123660879

IUPAC1-aminoisoindole-1-carboxylic acid
SMILESNC1(C(=O)O)N=Cc2ccccc21
InChIInChI=1S/C9H8N2O2/c10-9(8(12)13)7-4-2-1-3-6(7)5-11-9/h1-5H,10H2,(H,12,13)
InChIKeyLWGJPRLWSOERQY-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.32
Rot. Bonds1

About 1-aminoisoindole-1-carboxylic acid

1-aminoisoindole-1-carboxylic acid (PubChem CID 123660879) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-aminoisoindole-1-carboxylic acid.

Molecular Properties

Compound Name1-aminoisoindole-1-carboxylic acid
PubChem CID123660879
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name1-aminoisoindole-1-carboxylic acid
SMILESNC1(C(=O)O)N=Cc2ccccc21
InChIInChI=1S/C9H8N2O2/c10-9(8(12)13)7-4-2-1-3-6(7)5-11-9/h1-5H,10H2,(H,12,13)
InChIKeyLWGJPRLWSOERQY-UHFFFAOYSA-N
XLogP0.32
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-aminoisoindole-1-carboxylic acid?
The IUPAC name of 1-aminoisoindole-1-carboxylic acid (CID 123660879) is 1-aminoisoindole-1-carboxylic acid.
What is the SMILES notation for 1-aminoisoindole-1-carboxylic acid?
The canonical SMILES for 1-aminoisoindole-1-carboxylic acid is NC1(C(=O)O)N=Cc2ccccc21.
What is the InChIKey of 1-aminoisoindole-1-carboxylic acid?
The InChIKey is LWGJPRLWSOERQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-9(8(12)13)7-4-2-1-3-6(7)5-11-9/h1-5H,10H2,(H,12,13).
What are the key properties of 1-aminoisoindole-1-carboxylic acid?
1-aminoisoindole-1-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoisoindole-1-carboxylic acid is sourced from PubChem (CID 123660879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).