2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one

C11H17NO2 — CID 138726100

IUPAC2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCCN1C(=O)C2CC=CC(C)C2C1O
InChIInChI=1S/C11H17NO2/c1-3-12-10(13)8-6-4-5-7(2)9(8)11(12)14/h4-5,7-9,11,14H,3,6H2,1-2H3
InChIKeyPEBPGQCDDGELBH-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.00
Rot. Bonds1

About 2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one

2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 138726100) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID138726100
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCCN1C(=O)C2CC=CC(C)C2C1O
InChIInChI=1S/C11H17NO2/c1-3-12-10(13)8-6-4-5-7(2)9(8)11(12)14/h4-5,7-9,11,14H,3,6H2,1-2H3
InChIKeyPEBPGQCDDGELBH-UHFFFAOYSA-N
XLogP1.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.00
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 2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one (CID 138726100) is 2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one is CCN1C(=O)C2CC=CC(C)C2C1O.
What is the InChIKey of 2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is PEBPGQCDDGELBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-12-10(13)8-6-4-5-7(2)9(8)11(12)14/h4-5,7-9,11,14H,3,6H2,1-2H3.
What are the key properties of 2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 195.26 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxy-4-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 138726100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).