1,2,3,3a,5,6-hexahydroisoindol-4-one

C8H11NO — CID 67714184

IUPAC1,2,3,3a,5,6-hexahydroisoindol-4-one
SMILESO=C1CCC=C2CNCC12
InChIInChI=1S/C8H11NO/c10-8-3-1-2-6-4-9-5-7(6)8/h2,7,9H,1,3-5H2
InChIKeyNRNDSTFQALHQOH-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.50
Rot. Bonds

About 1,2,3,3a,5,6-hexahydroisoindol-4-one

1,2,3,3a,5,6-hexahydroisoindol-4-one (PubChem CID 67714184) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1,2,3,3a,5,6-hexahydroisoindol-4-one.

Molecular Properties

Compound Name1,2,3,3a,5,6-hexahydroisoindol-4-one
PubChem CID67714184
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1,2,3,3a,5,6-hexahydroisoindol-4-one
SMILESO=C1CCC=C2CNCC12
InChIInChI=1S/C8H11NO/c10-8-3-1-2-6-4-9-5-7(6)8/h2,7,9H,1,3-5H2
InChIKeyNRNDSTFQALHQOH-UHFFFAOYSA-N
XLogP0.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,5,6-hexahydroisoindol-4-one?
The IUPAC name of 1,2,3,3a,5,6-hexahydroisoindol-4-one (CID 67714184) is 1,2,3,3a,5,6-hexahydroisoindol-4-one.
What is the SMILES notation for 1,2,3,3a,5,6-hexahydroisoindol-4-one?
The canonical SMILES for 1,2,3,3a,5,6-hexahydroisoindol-4-one is O=C1CCC=C2CNCC12.
What is the InChIKey of 1,2,3,3a,5,6-hexahydroisoindol-4-one?
The InChIKey is NRNDSTFQALHQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c10-8-3-1-2-6-4-9-5-7(6)8/h2,7,9H,1,3-5H2.
What are the key properties of 1,2,3,3a,5,6-hexahydroisoindol-4-one?
1,2,3,3a,5,6-hexahydroisoindol-4-one has a molecular weight of 137.18 g/mol, XLogP of 0.50, 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-hexahydroisoindol-4-one is sourced from PubChem (CID 67714184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).