4-propanoylmorpholine-2,6-dione

C7H9NO4 — CID 53273571

IUPAC4-propanoylmorpholine-2,6-dione
SMILESCCC(=O)N1CC(=O)OC(=O)C1
InChIInChI=1S/C7H9NO4/c1-2-5(9)8-3-6(10)12-7(11)4-8/h2-4H2,1H3
InChIKeyNRYYGKWDAYVKIX-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.69
Rot. Bonds1

About 4-propanoylmorpholine-2,6-dione

4-propanoylmorpholine-2,6-dione (PubChem CID 53273571) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 4-propanoylmorpholine-2,6-dione.

Molecular Properties

Compound Name4-propanoylmorpholine-2,6-dione
PubChem CID53273571
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name4-propanoylmorpholine-2,6-dione
SMILESCCC(=O)N1CC(=O)OC(=O)C1
InChIInChI=1S/C7H9NO4/c1-2-5(9)8-3-6(10)12-7(11)4-8/h2-4H2,1H3
InChIKeyNRYYGKWDAYVKIX-UHFFFAOYSA-N
XLogP-0.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propanoylmorpholine-2,6-dione?
The IUPAC name of 4-propanoylmorpholine-2,6-dione (CID 53273571) is 4-propanoylmorpholine-2,6-dione.
What is the SMILES notation for 4-propanoylmorpholine-2,6-dione?
The canonical SMILES for 4-propanoylmorpholine-2,6-dione is CCC(=O)N1CC(=O)OC(=O)C1.
What is the InChIKey of 4-propanoylmorpholine-2,6-dione?
The InChIKey is NRYYGKWDAYVKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-2-5(9)8-3-6(10)12-7(11)4-8/h2-4H2,1H3.
What are the key properties of 4-propanoylmorpholine-2,6-dione?
4-propanoylmorpholine-2,6-dione has a molecular weight of 171.15 g/mol, XLogP of -0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propanoylmorpholine-2,6-dione is sourced from PubChem (CID 53273571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).