4,5,6,7-tetrahydro-2H-isoindole

C8H11N — CID 11788296

IUPAC4,5,6,7-tetrahydro-2H-isoindole
SMILESc1[nH]cc2c1CCCC2
InChIInChI=1S/C8H11N/c1-2-4-8-6-9-5-7(8)3-1/h5-6,9H,1-4H2
InChIKeyJSHOAZBZHHEGHI-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.89
Rot. Bonds

About 4,5,6,7-tetrahydro-2H-isoindole

4,5,6,7-tetrahydro-2H-isoindole (PubChem CID 11788296) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-2H-isoindole.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-2H-isoindole
PubChem CID11788296
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name4,5,6,7-tetrahydro-2H-isoindole
SMILESc1[nH]cc2c1CCCC2
InChIInChI=1S/C8H11N/c1-2-4-8-6-9-5-7(8)3-1/h5-6,9H,1-4H2
InChIKeyJSHOAZBZHHEGHI-UHFFFAOYSA-N
XLogP1.89
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-2H-isoindole?
The IUPAC name of 4,5,6,7-tetrahydro-2H-isoindole (CID 11788296) is 4,5,6,7-tetrahydro-2H-isoindole.
What is the SMILES notation for 4,5,6,7-tetrahydro-2H-isoindole?
The canonical SMILES for 4,5,6,7-tetrahydro-2H-isoindole is c1[nH]cc2c1CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-2H-isoindole?
The InChIKey is JSHOAZBZHHEGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-4-8-6-9-5-7(8)3-1/h5-6,9H,1-4H2.
What are the key properties of 4,5,6,7-tetrahydro-2H-isoindole?
4,5,6,7-tetrahydro-2H-isoindole has a molecular weight of 121.18 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-2H-isoindole is sourced from PubChem (CID 11788296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).