3-butanoyl-1-methylazetidine-2,4-dione

C8H11NO3 — CID 159141567

IUPAC3-butanoyl-1-methylazetidine-2,4-dione
SMILESCCCC(=O)C1C(=O)N(C)C1=O
InChIInChI=1S/C8H11NO3/c1-3-4-5(10)6-7(11)9(2)8(6)12/h6H,3-4H2,1-2H3
InChIKeyBIZIYAKMKIDXJK-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.03
Rot. Bonds3

About 3-butanoyl-1-methylazetidine-2,4-dione

3-butanoyl-1-methylazetidine-2,4-dione (PubChem CID 159141567) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-butanoyl-1-methylazetidine-2,4-dione.

Molecular Properties

Compound Name3-butanoyl-1-methylazetidine-2,4-dione
PubChem CID159141567
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-butanoyl-1-methylazetidine-2,4-dione
SMILESCCCC(=O)C1C(=O)N(C)C1=O
InChIInChI=1S/C8H11NO3/c1-3-4-5(10)6-7(11)9(2)8(6)12/h6H,3-4H2,1-2H3
InChIKeyBIZIYAKMKIDXJK-UHFFFAOYSA-N
XLogP-0.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.03
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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Related Compounds

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CID 74684234
2-butanoylcyclopentane-1,3-dione
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4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione
CID 69247238
1,3-dimethyl-5-(4-methylpentanoyl)-1,3-diazinane-2,4,6-trione
CID 149320751
(2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione
CID 98389785
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione
CID 72720952
1-(9H-fluoren-9-yl)butan-1-one
CID 83046964
3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione
CID 57281489
3-butanoyl-6-methylpyran-2,4-dione
CID 2838810
2-butanoyl-5-cyclododecylcyclohexane-1,3-dione
CID 71320662

Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-1-methylazetidine-2,4-dione?
The IUPAC name of 3-butanoyl-1-methylazetidine-2,4-dione (CID 159141567) is 3-butanoyl-1-methylazetidine-2,4-dione.
What is the SMILES notation for 3-butanoyl-1-methylazetidine-2,4-dione?
The canonical SMILES for 3-butanoyl-1-methylazetidine-2,4-dione is CCCC(=O)C1C(=O)N(C)C1=O.
What is the InChIKey of 3-butanoyl-1-methylazetidine-2,4-dione?
The InChIKey is BIZIYAKMKIDXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-4-5(10)6-7(11)9(2)8(6)12/h6H,3-4H2,1-2H3.
What are the key properties of 3-butanoyl-1-methylazetidine-2,4-dione?
3-butanoyl-1-methylazetidine-2,4-dione has a molecular weight of 169.18 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-1-methylazetidine-2,4-dione is sourced from PubChem (CID 159141567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).