2,3,3a,4-tetrahydroisoindol-1-one

C8H9NO — CID 90954841

IUPAC2,3,3a,4-tetrahydroisoindol-1-one
SMILESO=C1NCC2CC=CC=C12
InChIInChI=1S/C8H9NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-2,4,6H,3,5H2,(H,9,10)
InChIKeyMHTICSKNZPKCAB-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.62
Rot. Bonds

About 2,3,3a,4-tetrahydroisoindol-1-one

2,3,3a,4-tetrahydroisoindol-1-one (PubChem CID 90954841) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydroisoindol-1-one.

Molecular Properties

Compound Name2,3,3a,4-tetrahydroisoindol-1-one
PubChem CID90954841
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2,3,3a,4-tetrahydroisoindol-1-one
SMILESO=C1NCC2CC=CC=C12
InChIInChI=1S/C8H9NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-2,4,6H,3,5H2,(H,9,10)
InChIKeyMHTICSKNZPKCAB-UHFFFAOYSA-N
XLogP0.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.62
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-tetrahydroisoindol-1-one?
The IUPAC name of 2,3,3a,4-tetrahydroisoindol-1-one (CID 90954841) is 2,3,3a,4-tetrahydroisoindol-1-one.
What is the SMILES notation for 2,3,3a,4-tetrahydroisoindol-1-one?
The canonical SMILES for 2,3,3a,4-tetrahydroisoindol-1-one is O=C1NCC2CC=CC=C12.
What is the InChIKey of 2,3,3a,4-tetrahydroisoindol-1-one?
The InChIKey is MHTICSKNZPKCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-2,4,6H,3,5H2,(H,9,10).
What are the key properties of 2,3,3a,4-tetrahydroisoindol-1-one?
2,3,3a,4-tetrahydroisoindol-1-one has a molecular weight of 135.17 g/mol, XLogP of 0.62, 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-tetrahydroisoindol-1-one is sourced from PubChem (CID 90954841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).