2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C9H15NO — CID 66791367

IUPAC2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN1CC2CCCCC2C1=O
InChIInChI=1S/C9H15NO/c1-10-6-7-4-2-3-5-8(7)9(10)11/h7-8H,2-6H2,1H3
InChIKeyTUOWHQFWFRKFIY-UHFFFAOYSA-N
MW153.23 g/mol
LogP1.26
Rot. Bonds

About 2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 66791367) has the molecular formula C9H15NO and a molecular weight of 153.23 g/mol. Its IUPAC name is 2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID66791367
Molecular FormulaC9H15NO
Molecular Weight153.23 g/mol
Exact Mass153.12
IUPAC Name2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN1CC2CCCCC2C1=O
InChIInChI=1S/C9H15NO/c1-10-6-7-4-2-3-5-8(7)9(10)11/h7-8H,2-6H2,1H3
InChIKeyTUOWHQFWFRKFIY-UHFFFAOYSA-N
XLogP1.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of 2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 66791367) is 2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is CN1CC2CCCCC2C1=O.
What is the InChIKey of 2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is TUOWHQFWFRKFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-10-6-7-4-2-3-5-8(7)9(10)11/h7-8H,2-6H2,1H3.
What are the key properties of 2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 153.23 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 66791367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).