2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C11H17NO2 — CID 10375411

IUPAC2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCN1C(=O)C2CCC(C)CC2C1=O
InChIInChI=1S/C11H17NO2/c1-3-12-10(13)8-5-4-7(2)6-9(8)11(12)14/h7-9H,3-6H2,1-2H3
InChIKeyINVVRIMJAZVKPN-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.43
Rot. Bonds1

About 2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 10375411) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID10375411
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCN1C(=O)C2CCC(C)CC2C1=O
InChIInChI=1S/C11H17NO2/c1-3-12-10(13)8-5-4-7(2)6-9(8)11(12)14/h7-9H,3-6H2,1-2H3
InChIKeyINVVRIMJAZVKPN-UHFFFAOYSA-N
XLogP1.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 10375411) is 2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCN1C(=O)C2CCC(C)CC2C1=O.
What is the InChIKey of 2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is INVVRIMJAZVKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-12-10(13)8-5-4-7(2)6-9(8)11(12)14/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 195.26 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 10375411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).