1,2,3,6,7,7a-hexahydroisoindol-5-one

C8H11NO — CID 133188431

IUPAC1,2,3,6,7,7a-hexahydroisoindol-5-one
SMILESO=C1C=C2CNCC2CC1
InChIInChI=1S/C8H11NO/c10-8-2-1-6-4-9-5-7(6)3-8/h3,6,9H,1-2,4-5H2
InChIKeyMFBUINRLNLCLMO-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.50
Rot. Bonds

About 1,2,3,6,7,7a-hexahydroisoindol-5-one

1,2,3,6,7,7a-hexahydroisoindol-5-one (PubChem CID 133188431) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1,2,3,6,7,7a-hexahydroisoindol-5-one.

Molecular Properties

Compound Name1,2,3,6,7,7a-hexahydroisoindol-5-one
PubChem CID133188431
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1,2,3,6,7,7a-hexahydroisoindol-5-one
SMILESO=C1C=C2CNCC2CC1
InChIInChI=1S/C8H11NO/c10-8-2-1-6-4-9-5-7(6)3-8/h3,6,9H,1-2,4-5H2
InChIKeyMFBUINRLNLCLMO-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

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Related Compounds

Hexahydro-1h-isoindolone
CID 55287895
1,2,3,3a,4,5-Hexahydro-6H-indol-6-one
CID 55288471
1H,2H,3H,3aH,4H,5H-cyclopenta[c]pyrrol-5-one
CID 66837631
7-Tetrahydroindolone
CID 66926022
6-(Trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one
CID 123516867
3-(Ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320420
4,4-Dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one
CID 54246793
1,2,3,3a,6,7a-Hexahydroindol-7-one
CID 66926021
1,2,3,3a,7,7a-Hexahydroisoindol-4-one
CID 67714065
1,2,3,3a,5,6-Hexahydroisoindol-4-one
CID 67714184
4-methyl-2,3,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 68350367
3-(2-Aminoethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one
CID 123442268

Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7,7a-hexahydroisoindol-5-one?
The IUPAC name of 1,2,3,6,7,7a-hexahydroisoindol-5-one (CID 133188431) is 1,2,3,6,7,7a-hexahydroisoindol-5-one.
What is the SMILES notation for 1,2,3,6,7,7a-hexahydroisoindol-5-one?
The canonical SMILES for 1,2,3,6,7,7a-hexahydroisoindol-5-one is O=C1C=C2CNCC2CC1.
What is the InChIKey of 1,2,3,6,7,7a-hexahydroisoindol-5-one?
The InChIKey is MFBUINRLNLCLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c10-8-2-1-6-4-9-5-7(6)3-8/h3,6,9H,1-2,4-5H2.
What are the key properties of 1,2,3,6,7,7a-hexahydroisoindol-5-one?
1,2,3,6,7,7a-hexahydroisoindol-5-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 1,2,3,6,7,7a-hexahydroisoindol-5-one is sourced from PubChem (CID 133188431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).