2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid

C13H15NO2 — CID 70113274

IUPAC2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid
SMILESO=C(O)C1=C2CNCC2CC2CC=CC=C12
InChIInChI=1S/C13H15NO2/c15-13(16)12-10-4-2-1-3-8(10)5-9-6-14-7-11(9)12/h1-2,4,8-9,14H,3,5-7H2,(H,15,16)
InChIKeyKCYWXXSMURHIDY-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.49
Rot. Bonds1

About 2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid

2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid (PubChem CID 70113274) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid
PubChem CID70113274
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid
SMILESO=C(O)C1=C2CNCC2CC2CC=CC=C12
InChIInChI=1S/C13H15NO2/c15-13(16)12-10-4-2-1-3-8(10)5-9-6-14-7-11(9)12/h1-2,4,8-9,14H,3,5-7H2,(H,15,16)
InChIKeyKCYWXXSMURHIDY-UHFFFAOYSA-N
XLogP1.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid?
The IUPAC name of 2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid (CID 70113274) is 2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid.
What is the SMILES notation for 2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid?
The canonical SMILES for 2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid is O=C(O)C1=C2CNCC2CC2CC=CC=C12.
What is the InChIKey of 2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid?
The InChIKey is KCYWXXSMURHIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13(16)12-10-4-2-1-3-8(10)5-9-6-14-7-11(9)12/h1-2,4,8-9,14H,3,5-7H2,(H,15,16).
What are the key properties of 2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid?
2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,8a,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid is sourced from PubChem (CID 70113274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).