1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one

C8H13NO — CID 19957562

IUPAC1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one
SMILESO=C1CCCC2CNCC12
InChIInChI=1S/C8H13NO/c10-8-3-1-2-6-4-9-5-7(6)8/h6-7,9H,1-5H2
InChIKeyBGXMXYKDFFAEKA-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.57
Rot. Bonds

About 1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one

1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one (PubChem CID 19957562) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one.

Molecular Properties

Compound Name1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one
PubChem CID19957562
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one
SMILESO=C1CCCC2CNCC12
InChIInChI=1S/C8H13NO/c10-8-3-1-2-6-4-9-5-7(6)8/h6-7,9H,1-5H2
InChIKeyBGXMXYKDFFAEKA-UHFFFAOYSA-N
XLogP0.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one?
The IUPAC name of 1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one (CID 19957562) is 1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one.
What is the SMILES notation for 1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one?
The canonical SMILES for 1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one is O=C1CCCC2CNCC12.
What is the InChIKey of 1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one?
The InChIKey is BGXMXYKDFFAEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c10-8-3-1-2-6-4-9-5-7(6)8/h6-7,9H,1-5H2.
What are the key properties of 1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one?
1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one has a molecular weight of 139.20 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one is sourced from PubChem (CID 19957562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).