1-morpholin-2-ylbutane-1,3-dione

C8H13NO3 — CID 19088786

IUPAC1-morpholin-2-ylbutane-1,3-dione
SMILESCC(=O)CC(=O)C1CNCCO1
InChIInChI=1S/C8H13NO3/c1-6(10)4-7(11)8-5-9-2-3-12-8/h8-9H,2-5H2,1H3
InChIKeyKLJQWBVJAKPOMI-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.48
Rot. Bonds3

About 1-morpholin-2-ylbutane-1,3-dione

1-morpholin-2-ylbutane-1,3-dione (PubChem CID 19088786) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-morpholin-2-ylbutane-1,3-dione.

Molecular Properties

Compound Name1-morpholin-2-ylbutane-1,3-dione
PubChem CID19088786
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name1-morpholin-2-ylbutane-1,3-dione
SMILESCC(=O)CC(=O)C1CNCCO1
InChIInChI=1S/C8H13NO3/c1-6(10)4-7(11)8-5-9-2-3-12-8/h8-9H,2-5H2,1H3
InChIKeyKLJQWBVJAKPOMI-UHFFFAOYSA-N
XLogP-0.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
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 1-morpholin-2-ylbutane-1,3-dione?
The IUPAC name of 1-morpholin-2-ylbutane-1,3-dione (CID 19088786) is 1-morpholin-2-ylbutane-1,3-dione.
What is the SMILES notation for 1-morpholin-2-ylbutane-1,3-dione?
The canonical SMILES for 1-morpholin-2-ylbutane-1,3-dione is CC(=O)CC(=O)C1CNCCO1.
What is the InChIKey of 1-morpholin-2-ylbutane-1,3-dione?
The InChIKey is KLJQWBVJAKPOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(10)4-7(11)8-5-9-2-3-12-8/h8-9H,2-5H2,1H3.
What are the key properties of 1-morpholin-2-ylbutane-1,3-dione?
1-morpholin-2-ylbutane-1,3-dione has a molecular weight of 171.20 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-2-ylbutane-1,3-dione is sourced from PubChem (CID 19088786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).