3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione

C12H14N2O2 — CID 44626811

IUPAC3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione
SMILESCCC1(CC)C(=O)N(c2cccnc2)C1=O
InChIInChI=1S/C12H14N2O2/c1-3-12(4-2)10(15)14(11(12)16)9-6-5-7-13-8-9/h5-8H,3-4H2,1-2H3
InChIKeyOHEZXQVPDSACCJ-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.76
Rot. Bonds3

About 3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione

3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione (PubChem CID 44626811) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione.

Molecular Properties

Compound Name3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione
PubChem CID44626811
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione
SMILESCCC1(CC)C(=O)N(c2cccnc2)C1=O
InChIInChI=1S/C12H14N2O2/c1-3-12(4-2)10(15)14(11(12)16)9-6-5-7-13-8-9/h5-8H,3-4H2,1-2H3
InChIKeyOHEZXQVPDSACCJ-UHFFFAOYSA-N
XLogP1.76
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione?
The IUPAC name of 3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione (CID 44626811) is 3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione.
What is the SMILES notation for 3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione?
The canonical SMILES for 3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione is CCC1(CC)C(=O)N(c2cccnc2)C1=O.
What is the InChIKey of 3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione?
The InChIKey is OHEZXQVPDSACCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-12(4-2)10(15)14(11(12)16)9-6-5-7-13-8-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione?
3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione has a molecular weight of 218.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione is sourced from PubChem (CID 44626811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).