1-(6-oxooctyl)pyrrole-2,5-dione

C12H17NO3 — CID 91495276

IUPAC1-(6-oxooctyl)pyrrole-2,5-dione
SMILESCCC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO3/c1-2-10(14)6-4-3-5-9-13-11(15)7-8-12(13)16/h7-8H,2-6,9H2,1H3
InChIKeyMURRWSHLLREBEU-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.45
Rot. Bonds7

About 1-(6-oxooctyl)pyrrole-2,5-dione

1-(6-oxooctyl)pyrrole-2,5-dione (PubChem CID 91495276) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(6-oxooctyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(6-oxooctyl)pyrrole-2,5-dione
PubChem CID91495276
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(6-oxooctyl)pyrrole-2,5-dione
SMILESCCC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO3/c1-2-10(14)6-4-3-5-9-13-11(15)7-8-12(13)16/h7-8H,2-6,9H2,1H3
InChIKeyMURRWSHLLREBEU-UHFFFAOYSA-N
XLogP1.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.45
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-(6-oxooctyl)pyrrole-2,5-dione?
The IUPAC name of 1-(6-oxooctyl)pyrrole-2,5-dione (CID 91495276) is 1-(6-oxooctyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(6-oxooctyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(6-oxooctyl)pyrrole-2,5-dione is CCC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-(6-oxooctyl)pyrrole-2,5-dione?
The InChIKey is MURRWSHLLREBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-10(14)6-4-3-5-9-13-11(15)7-8-12(13)16/h7-8H,2-6,9H2,1H3.
What are the key properties of 1-(6-oxooctyl)pyrrole-2,5-dione?
1-(6-oxooctyl)pyrrole-2,5-dione has a molecular weight of 223.27 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxooctyl)pyrrole-2,5-dione is sourced from PubChem (CID 91495276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).