(3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C9H15NO — CID 102505802

IUPAC(3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN1C[C@@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C9H15NO/c1-10-6-7-4-2-3-5-8(7)9(10)11/h7-8H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyTUOWHQFWFRKFIY-YUMQZZPRSA-N
MW153.23 g/mol
LogP1.26
Rot. Bonds

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

(3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 102505802) has the molecular formula C9H15NO and a molecular weight of 153.23 g/mol. Its IUPAC name is (3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID102505802
Molecular FormulaC9H15NO
Molecular Weight153.23 g/mol
Exact Mass153.12
IUPAC Name(3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN1C[C@@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C9H15NO/c1-10-6-7-4-2-3-5-8(7)9(10)11/h7-8H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyTUOWHQFWFRKFIY-YUMQZZPRSA-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

Analyze (3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of (3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 102505802) is (3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for (3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for (3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is CN1C[C@@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of (3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is TUOWHQFWFRKFIY-YUMQZZPRSA-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/t7-,8-/m0/s1.
What are the key properties of (3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
(3aR,7aS)-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 (3aR,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 102505802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).