1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione

C12H15NO4 — CID 20740596

IUPAC1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione
SMILESCC(=O)C(CCCN1C(=O)C=CC1=O)C(C)=O
InChIInChI=1S/C12H15NO4/c1-8(14)10(9(2)15)4-3-7-13-11(16)5-6-12(13)17/h5-6,10H,3-4,7H2,1-2H3
InChIKeyDMRNASAEXLYTQU-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.49
Rot. Bonds6

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

1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione (PubChem CID 20740596) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione
PubChem CID20740596
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione
SMILESCC(=O)C(CCCN1C(=O)C=CC1=O)C(C)=O
InChIInChI=1S/C12H15NO4/c1-8(14)10(9(2)15)4-3-7-13-11(16)5-6-12(13)17/h5-6,10H,3-4,7H2,1-2H3
InChIKeyDMRNASAEXLYTQU-UHFFFAOYSA-N
XLogP0.49
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione (CID 20740596) is 1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione is CC(=O)C(CCCN1C(=O)C=CC1=O)C(C)=O.
What is the InChIKey of 1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione?
The InChIKey is DMRNASAEXLYTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(14)10(9(2)15)4-3-7-13-11(16)5-6-12(13)17/h5-6,10H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione?
1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione has a molecular weight of 237.25 g/mol, XLogP of 0.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-5-oxohexyl)pyrrole-2,5-dione is sourced from PubChem (CID 20740596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).