1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione

C11H15NO3 — CID 123758027

IUPAC1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione
SMILESCCC(C)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO3/c1-3-8(2)9(13)6-7-12-10(14)4-5-11(12)15/h4-5,8H,3,6-7H2,1-2H3
InChIKeyBWZVTORHLJYHKB-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.92
Rot. Bonds5

About 1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione

1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione (PubChem CID 123758027) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione
PubChem CID123758027
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione
SMILESCCC(C)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO3/c1-3-8(2)9(13)6-7-12-10(14)4-5-11(12)15/h4-5,8H,3,6-7H2,1-2H3
InChIKeyBWZVTORHLJYHKB-UHFFFAOYSA-N
XLogP0.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione (CID 123758027) is 1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione is CCC(C)C(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione?
The InChIKey is BWZVTORHLJYHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-8(2)9(13)6-7-12-10(14)4-5-11(12)15/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione?
1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione has a molecular weight of 209.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-oxohexyl)pyrrole-2,5-dione is sourced from PubChem (CID 123758027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).