4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid

C9H11NO2 — CID 10329645

IUPAC4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
SMILESO=C(O)c1[nH]cc2c1CCCC2
InChIInChI=1S/C9H11NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h5,10H,1-4H2,(H,11,12)
InChIKeyGLAUSPDJGYRFQK-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.59
Rot. Bonds1

About 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid

4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid (PubChem CID 10329645) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
PubChem CID10329645
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
SMILESO=C(O)c1[nH]cc2c1CCCC2
InChIInChI=1S/C9H11NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h5,10H,1-4H2,(H,11,12)
InChIKeyGLAUSPDJGYRFQK-UHFFFAOYSA-N
XLogP1.59
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?
The IUPAC name of 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid (CID 10329645) is 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid.
What is the SMILES notation for 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?
The canonical SMILES for 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid is O=C(O)c1[nH]cc2c1CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?
The InChIKey is GLAUSPDJGYRFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h5,10H,1-4H2,(H,11,12).
What are the key properties of 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?
4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid has a molecular weight of 165.19 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid is sourced from PubChem (CID 10329645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).