2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid

C9H13NO2 — CID 135036688

IUPAC2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)C1NCC2=CCCCC21
InChIInChI=1S/C9H13NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h3,7-8,10H,1-2,4-5H2,(H,11,12)
InChIKeyNCCSORARDBEWIY-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.77
Rot. Bonds1

About 2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid

2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid (PubChem CID 135036688) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
PubChem CID135036688
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)C1NCC2=CCCCC21
InChIInChI=1S/C9H13NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h3,7-8,10H,1-2,4-5H2,(H,11,12)
InChIKeyNCCSORARDBEWIY-UHFFFAOYSA-N
XLogP0.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of 2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid (CID 135036688) is 2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for 2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid is O=C(O)C1NCC2=CCCCC21.
What is the InChIKey of 2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
The InChIKey is NCCSORARDBEWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h3,7-8,10H,1-2,4-5H2,(H,11,12).
What are the key properties of 2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 135036688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).