1,2,3,3a,4,5a-hexahydrobenzo[e]isoindol-5-one

C12H13NO — CID 67586579

IUPAC1,2,3,3a,4,5a-hexahydrobenzo[e]isoindol-5-one
SMILESO=C1CC2CNCC2=C2C=CC=CC12
InChIInChI=1S/C12H13NO/c14-12-5-8-6-13-7-11(8)9-3-1-2-4-10(9)12/h1-4,8,10,13H,5-7H2
InChIKeyUENXYUSNTFOKFC-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.22
Rot. Bonds

About 1,2,3,3a,4,5a-hexahydrobenzo[e]isoindol-5-one

1,2,3,3a,4,5a-hexahydrobenzo[e]isoindol-5-one (PubChem CID 67586579) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1,2,3,3a,4,5a-hexahydrobenzo[e]isoindol-5-one.

Molecular Properties

Compound Name1,2,3,3a,4,5a-hexahydrobenzo[e]isoindol-5-one
PubChem CID67586579
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1,2,3,3a,4,5a-hexahydrobenzo[e]isoindol-5-one
SMILESO=C1CC2CNCC2=C2C=CC=CC12
InChIInChI=1S/C12H13NO/c14-12-5-8-6-13-7-11(8)9-3-1-2-4-10(9)12/h1-4,8,10,13H,5-7H2
InChIKeyUENXYUSNTFOKFC-UHFFFAOYSA-N
XLogP1.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.22
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,4,5a-hexahydrobenzo[e]isoindol-5-one?
The IUPAC name of 1,2,3,3a,4,5a-hexahydrobenzo[e]isoindol-5-one (CID 67586579) is 1,2,3,3a,4,5a-hexahydrobenzo[e]isoindol-5-one.
What is the SMILES notation for 1,2,3,3a,4,5a-hexahydrobenzo[e]isoindol-5-one?
The canonical SMILES for 1,2,3,3a,4,5a-hexahydrobenzo[e]isoindol-5-one is O=C1CC2CNCC2=C2C=CC=CC12.
What is the InChIKey of 1,2,3,3a,4,5a-hexahydrobenzo[e]isoindol-5-one?
The InChIKey is UENXYUSNTFOKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c14-12-5-8-6-13-7-11(8)9-3-1-2-4-10(9)12/h1-4,8,10,13H,5-7H2.
What are the key properties of 1,2,3,3a,4,5a-hexahydrobenzo[e]isoindol-5-one?
1,2,3,3a,4,5a-hexahydrobenzo[e]isoindol-5-one has a molecular weight of 187.24 g/mol, XLogP of 1.22, 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,4,5a-hexahydrobenzo[e]isoindol-5-one is sourced from PubChem (CID 67586579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).