1-(4-oxononyl)pyrrole-2,5-dione

C13H19NO3 — CID 58312285

IUPAC1-(4-oxononyl)pyrrole-2,5-dione
SMILESCCCCCC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO3/c1-2-3-4-6-11(15)7-5-10-14-12(16)8-9-13(14)17/h8-9H,2-7,10H2,1H3
InChIKeyXZEQJLBTACDMFF-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.84
Rot. Bonds8

About 1-(4-oxononyl)pyrrole-2,5-dione

1-(4-oxononyl)pyrrole-2,5-dione (PubChem CID 58312285) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(4-oxononyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-oxononyl)pyrrole-2,5-dione
PubChem CID58312285
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-(4-oxononyl)pyrrole-2,5-dione
SMILESCCCCCC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO3/c1-2-3-4-6-11(15)7-5-10-14-12(16)8-9-13(14)17/h8-9H,2-7,10H2,1H3
InChIKeyXZEQJLBTACDMFF-UHFFFAOYSA-N
XLogP1.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(4-oxononyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-oxononyl)pyrrole-2,5-dione (CID 58312285) is 1-(4-oxononyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-oxononyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-oxononyl)pyrrole-2,5-dione is CCCCCC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-(4-oxononyl)pyrrole-2,5-dione?
The InChIKey is XZEQJLBTACDMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-4-6-11(15)7-5-10-14-12(16)8-9-13(14)17/h8-9H,2-7,10H2,1H3.
What are the key properties of 1-(4-oxononyl)pyrrole-2,5-dione?
1-(4-oxononyl)pyrrole-2,5-dione has a molecular weight of 237.30 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxononyl)pyrrole-2,5-dione is sourced from PubChem (CID 58312285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).