2,3,3a,4-tetrahydro-1H-isoindole

C8H11N — CID 18315888

IUPAC2,3,3a,4-tetrahydro-1H-isoindole
SMILESC1=CCC2CNCC2=C1
InChIInChI=1S/C8H11N/c1-2-4-8-6-9-5-7(8)3-1/h1-3,8-9H,4-6H2
InChIKeyXREDBMQNKAWFGA-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.09
Rot. Bonds

About 2,3,3a,4-tetrahydro-1H-isoindole

2,3,3a,4-tetrahydro-1H-isoindole (PubChem CID 18315888) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1H-isoindole.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1H-isoindole
PubChem CID18315888
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name2,3,3a,4-tetrahydro-1H-isoindole
SMILESC1=CCC2CNCC2=C1
InChIInChI=1S/C8H11N/c1-2-4-8-6-9-5-7(8)3-1/h1-3,8-9H,4-6H2
InChIKeyXREDBMQNKAWFGA-UHFFFAOYSA-N
XLogP1.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1H-isoindole?
The IUPAC name of 2,3,3a,4-tetrahydro-1H-isoindole (CID 18315888) is 2,3,3a,4-tetrahydro-1H-isoindole.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1H-isoindole?
The canonical SMILES for 2,3,3a,4-tetrahydro-1H-isoindole is C1=CCC2CNCC2=C1.
What is the InChIKey of 2,3,3a,4-tetrahydro-1H-isoindole?
The InChIKey is XREDBMQNKAWFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-4-8-6-9-5-7(8)3-1/h1-3,8-9H,4-6H2.
What are the key properties of 2,3,3a,4-tetrahydro-1H-isoindole?
2,3,3a,4-tetrahydro-1H-isoindole has a molecular weight of 121.18 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1H-isoindole is sourced from PubChem (CID 18315888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).