(1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid

C9H9NO2 — CID 34178592

IUPAC(1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)[C@H]1NCc2ccccc21
InChIInChI=1S/C9H9NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1
InChIKeyOFKFBEJYOHXPIA-QMMMGPOBSA-N
MW163.18 g/mol
LogP0.92
Rot. Bonds1

About (1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid

(1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid (PubChem CID 34178592) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is (1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid
PubChem CID34178592
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name(1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)[C@H]1NCc2ccccc21
InChIInChI=1S/C9H9NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1
InChIKeyOFKFBEJYOHXPIA-QMMMGPOBSA-N
XLogP0.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of (1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid (CID 34178592) is (1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for (1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for (1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid is O=C(O)[C@H]1NCc2ccccc21.
What is the InChIKey of (1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The InChIKey is OFKFBEJYOHXPIA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1.
What are the key properties of (1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid?
(1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid has a molecular weight of 163.18 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 34178592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).