3-butyl-1-heptylaziridin-2-one

C13H25NO — CID 23178730

IUPAC3-butyl-1-heptylaziridin-2-one
SMILESCCCCCCCN1C(=O)C1CCCC
InChIInChI=1S/C13H25NO/c1-3-5-7-8-9-11-14-12(13(14)15)10-6-4-2/h12H,3-11H2,1-2H3
InChIKeyHMBFSMYYASMZHU-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.36
Rot. Bonds9

About 3-butyl-1-heptylaziridin-2-one

3-butyl-1-heptylaziridin-2-one (PubChem CID 23178730) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-butyl-1-heptylaziridin-2-one.

Molecular Properties

Compound Name3-butyl-1-heptylaziridin-2-one
PubChem CID23178730
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name3-butyl-1-heptylaziridin-2-one
SMILESCCCCCCCN1C(=O)C1CCCC
InChIInChI=1S/C13H25NO/c1-3-5-7-8-9-11-14-12(13(14)15)10-6-4-2/h12H,3-11H2,1-2H3
InChIKeyHMBFSMYYASMZHU-UHFFFAOYSA-N
XLogP3.36
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-ethylaziridin-2-one
CID 18006250
3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate
CID 58794732
3-(2-methylbutyl)-1-pentylaziridin-2-one
CID 87196125
7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid
CID 88724755
3-tert-butyl-1-pentyl-6-propylpiperazine-2,5-dione
CID 64901503
6-ethyl-3-methyl-1-pentylpiperazine-2,5-dione
CID 64874269
1-hexyl-3-(2-methylpropyl)-6-propylpiperazine-2,5-dione
CID 64900959
5-amino-4-heptyl-3-propyl-4H-imidazol-2-one
CID 79961419
1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione
CID 58800399
3-(4-aminobutyl)-5-decyl-1-(2,2-dimethylpropyl)imidazolidine-2,4-dione
CID 101158844
3-pentyl-2,5-dipropylimidazolidin-4-one
CID 83250379
(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
CID 14669715

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-heptylaziridin-2-one?
The IUPAC name of 3-butyl-1-heptylaziridin-2-one (CID 23178730) is 3-butyl-1-heptylaziridin-2-one.
What is the SMILES notation for 3-butyl-1-heptylaziridin-2-one?
The canonical SMILES for 3-butyl-1-heptylaziridin-2-one is CCCCCCCN1C(=O)C1CCCC.
What is the InChIKey of 3-butyl-1-heptylaziridin-2-one?
The InChIKey is HMBFSMYYASMZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-3-5-7-8-9-11-14-12(13(14)15)10-6-4-2/h12H,3-11H2,1-2H3.
What are the key properties of 3-butyl-1-heptylaziridin-2-one?
3-butyl-1-heptylaziridin-2-one has a molecular weight of 211.35 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-heptylaziridin-2-one is sourced from PubChem (CID 23178730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).