1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid

C9H13NO2 — CID 150020972

IUPAC1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid
SMILESO=C(O)C12CCC=CC1CNC2
InChIInChI=1S/C9H13NO2/c11-8(12)9-4-2-1-3-7(9)5-10-6-9/h1,3,7,10H,2,4-6H2,(H,11,12)
InChIKeyDFFZQFKUECCXBH-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.63
Rot. Bonds1

About 1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid

1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid (PubChem CID 150020972) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid
PubChem CID150020972
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid
SMILESO=C(O)C12CCC=CC1CNC2
InChIInChI=1S/C9H13NO2/c11-8(12)9-4-2-1-3-7(9)5-10-6-9/h1,3,7,10H,2,4-6H2,(H,11,12)
InChIKeyDFFZQFKUECCXBH-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
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 1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid?
The IUPAC name of 1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid (CID 150020972) is 1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid.
What is the SMILES notation for 1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid?
The canonical SMILES for 1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid is O=C(O)C12CCC=CC1CNC2.
What is the InChIKey of 1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid?
The InChIKey is DFFZQFKUECCXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-8(12)9-4-2-1-3-7(9)5-10-6-9/h1,3,7,10H,2,4-6H2,(H,11,12).
What are the key properties of 1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid?
1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylic acid is sourced from PubChem (CID 150020972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).