2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione

C15H23NO2 — CID 139238509

IUPAC2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCCCCCCN1C(=O)C2=C(CC(C)CC2)C1=O
InChIInChI=1S/C15H23NO2/c1-3-4-5-6-9-16-14(17)12-8-7-11(2)10-13(12)15(16)18/h11H,3-10H2,1-2H3
InChIKeySQLKTNJWIUCQIX-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.05
Rot. Bonds5

About 2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione

2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 139238509) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID139238509
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCCCCCCN1C(=O)C2=C(CC(C)CC2)C1=O
InChIInChI=1S/C15H23NO2/c1-3-4-5-6-9-16-14(17)12-8-7-11(2)10-13(12)15(16)18/h11H,3-10H2,1-2H3
InChIKeySQLKTNJWIUCQIX-UHFFFAOYSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 139238509) is 2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione is CCCCCCN1C(=O)C2=C(CC(C)CC2)C1=O.
What is the InChIKey of 2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is SQLKTNJWIUCQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-4-5-6-9-16-14(17)12-8-7-11(2)10-13(12)15(16)18/h11H,3-10H2,1-2H3.
What are the key properties of 2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 249.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 139238509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).