1-morpholin-4-ylpentane-1,2,4-trione

C9H13NO4 — CID 86731961

IUPAC1-morpholin-4-ylpentane-1,2,4-trione
SMILESCC(=O)CC(=O)C(=O)N1CCOCC1
InChIInChI=1S/C9H13NO4/c1-7(11)6-8(12)9(13)10-2-4-14-5-3-10/h2-6H2,1H3
InChIKeyBILSCMKACQQIRD-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.61
Rot. Bonds3

About 1-morpholin-4-ylpentane-1,2,4-trione

1-morpholin-4-ylpentane-1,2,4-trione (PubChem CID 86731961) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-morpholin-4-ylpentane-1,2,4-trione.

Molecular Properties

Compound Name1-morpholin-4-ylpentane-1,2,4-trione
PubChem CID86731961
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1-morpholin-4-ylpentane-1,2,4-trione
SMILESCC(=O)CC(=O)C(=O)N1CCOCC1
InChIInChI=1S/C9H13NO4/c1-7(11)6-8(12)9(13)10-2-4-14-5-3-10/h2-6H2,1H3
InChIKeyBILSCMKACQQIRD-UHFFFAOYSA-N
XLogP-0.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-ylpentane-1,2,4-trione?
The IUPAC name of 1-morpholin-4-ylpentane-1,2,4-trione (CID 86731961) is 1-morpholin-4-ylpentane-1,2,4-trione.
What is the SMILES notation for 1-morpholin-4-ylpentane-1,2,4-trione?
The canonical SMILES for 1-morpholin-4-ylpentane-1,2,4-trione is CC(=O)CC(=O)C(=O)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-ylpentane-1,2,4-trione?
The InChIKey is BILSCMKACQQIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-7(11)6-8(12)9(13)10-2-4-14-5-3-10/h2-6H2,1H3.
What are the key properties of 1-morpholin-4-ylpentane-1,2,4-trione?
1-morpholin-4-ylpentane-1,2,4-trione has a molecular weight of 199.21 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-ylpentane-1,2,4-trione is sourced from PubChem (CID 86731961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).