1-butylpyrazolidine-3,5-dione

C7H12N2O2 — CID 54004918

IUPAC1-butylpyrazolidine-3,5-dione
SMILESCCCCN1NC(=O)CC1=O
InChIInChI=1S/C7H12N2O2/c1-2-3-4-9-7(11)5-6(10)8-9/h2-5H2,1H3,(H,8,10)
InChIKeyKOEIXVZMTIOQMJ-UHFFFAOYSA-N
MW156.19 g/mol
LogP0.05
Rot. Bonds3

About 1-butylpyrazolidine-3,5-dione

1-butylpyrazolidine-3,5-dione (PubChem CID 54004918) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 1-butylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-butylpyrazolidine-3,5-dione
PubChem CID54004918
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Name1-butylpyrazolidine-3,5-dione
SMILESCCCCN1NC(=O)CC1=O
InChIInChI=1S/C7H12N2O2/c1-2-3-4-9-7(11)5-6(10)8-9/h2-5H2,1H3,(H,8,10)
InChIKeyKOEIXVZMTIOQMJ-UHFFFAOYSA-N
XLogP0.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butylpyrazolidine-3,5-dione?
The IUPAC name of 1-butylpyrazolidine-3,5-dione (CID 54004918) is 1-butylpyrazolidine-3,5-dione.
What is the SMILES notation for 1-butylpyrazolidine-3,5-dione?
The canonical SMILES for 1-butylpyrazolidine-3,5-dione is CCCCN1NC(=O)CC1=O.
What is the InChIKey of 1-butylpyrazolidine-3,5-dione?
The InChIKey is KOEIXVZMTIOQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-2-3-4-9-7(11)5-6(10)8-9/h2-5H2,1H3,(H,8,10).
What are the key properties of 1-butylpyrazolidine-3,5-dione?
1-butylpyrazolidine-3,5-dione has a molecular weight of 156.19 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrazolidine-3,5-dione is sourced from PubChem (CID 54004918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).