1-ethylazetidine-2,4-dione

C5H7NO2 — CID 20644265

IUPAC1-ethylazetidine-2,4-dione
SMILESCCN1C(=O)CC1=O
InChIInChI=1S/C5H7NO2/c1-2-6-4(7)3-5(6)8/h2-3H2,1H3
InChIKeyDVEJOPWEMJEICE-UHFFFAOYSA-N
MW113.12 g/mol
LogP-0.23
Rot. Bonds1

About 1-ethylazetidine-2,4-dione

1-ethylazetidine-2,4-dione (PubChem CID 20644265) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 1-ethylazetidine-2,4-dione.

Molecular Properties

Compound Name1-ethylazetidine-2,4-dione
PubChem CID20644265
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name1-ethylazetidine-2,4-dione
SMILESCCN1C(=O)CC1=O
InChIInChI=1S/C5H7NO2/c1-2-6-4(7)3-5(6)8/h2-3H2,1H3
InChIKeyDVEJOPWEMJEICE-UHFFFAOYSA-N
XLogP-0.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethylazetidine-2,4-dione?
The IUPAC name of 1-ethylazetidine-2,4-dione (CID 20644265) is 1-ethylazetidine-2,4-dione.
What is the SMILES notation for 1-ethylazetidine-2,4-dione?
The canonical SMILES for 1-ethylazetidine-2,4-dione is CCN1C(=O)CC1=O.
What is the InChIKey of 1-ethylazetidine-2,4-dione?
The InChIKey is DVEJOPWEMJEICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-2-6-4(7)3-5(6)8/h2-3H2,1H3.
What are the key properties of 1-ethylazetidine-2,4-dione?
1-ethylazetidine-2,4-dione has a molecular weight of 113.12 g/mol, XLogP of -0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylazetidine-2,4-dione is sourced from PubChem (CID 20644265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).