1-butyldiaziridin-3-one

C5H10N2O — CID 67624935

IUPAC1-butyldiaziridin-3-one
SMILESCCCCN1NC1=O
InChIInChI=1S/C5H10N2O/c1-2-3-4-7-5(8)6-7/h2-4H2,1H3,(H,6,8)
InChIKeyGMXJQTLSPUFULI-UHFFFAOYSA-N
MW114.15 g/mol
LogP0.73
Rot. Bonds3

About 1-butyldiaziridin-3-one

1-butyldiaziridin-3-one (PubChem CID 67624935) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 1-butyldiaziridin-3-one.

Molecular Properties

Compound Name1-butyldiaziridin-3-one
PubChem CID67624935
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name1-butyldiaziridin-3-one
SMILESCCCCN1NC1=O
InChIInChI=1S/C5H10N2O/c1-2-3-4-7-5(8)6-7/h2-4H2,1H3,(H,6,8)
InChIKeyGMXJQTLSPUFULI-UHFFFAOYSA-N
XLogP0.73
TPSA42.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-butyldiazinan-3-one
CID 105430564
butane;1-butylpiperidin-4-one
CID 177152756
azane;1-butylpiperazine-2,5-dione
CID 174744496
1-butyl-2-sulfanylideneimidazolidin-4-one
CID 87861297
1,3-dibutylimidazolidin-2-one
CID 20887
1,4-dibutylpiperazine-2,5-dione
CID 19902955
1-butyl-1,2,4-triazolidine-3,5-dione
CID 21276969
1-butyl-5-ethoxyimidazolidine-2,4-dione
CID 18425970
1-butyl-5-(sulfanylmethyl)imidazolidine-2,4-dione
CID 87234204
1-butyl-5-methyl-3-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 134905702
1-butylpyrrole-2,5-dione;silane
CID 160820729
2-butyl-1H-pyrazol-5-one
CID 22918622

Frequently Asked Questions

What is the IUPAC name of 1-butyldiaziridin-3-one?
The IUPAC name of 1-butyldiaziridin-3-one (CID 67624935) is 1-butyldiaziridin-3-one.
What is the SMILES notation for 1-butyldiaziridin-3-one?
The canonical SMILES for 1-butyldiaziridin-3-one is CCCCN1NC1=O.
What is the InChIKey of 1-butyldiaziridin-3-one?
The InChIKey is GMXJQTLSPUFULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O/c1-2-3-4-7-5(8)6-7/h2-4H2,1H3,(H,6,8).
What are the key properties of 1-butyldiaziridin-3-one?
1-butyldiaziridin-3-one has a molecular weight of 114.15 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyldiaziridin-3-one is sourced from PubChem (CID 67624935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).