acetyl butaneperoxoate;aziridin-2-one

C8H13NO5 — CID 126720861

IUPACacetyl butaneperoxoate;aziridin-2-one
SMILESCCCC(=O)OOC(C)=O.O=C1CN1
InChIInChI=1S/C6H10O4.C2H3NO/c1-3-4-6(8)10-9-5(2)7;4-2-1-3-2/h3-4H2,1-2H3;1H2,(H,3,4)
InChIKeyFQWYFHQUIGUXDH-UHFFFAOYSA-N
MW203.19 g/mol
LogP-0.08
Rot. Bonds2

About acetyl butaneperoxoate;aziridin-2-one

acetyl butaneperoxoate;aziridin-2-one (PubChem CID 126720861) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is acetyl butaneperoxoate;aziridin-2-one.

Molecular Properties

Compound Nameacetyl butaneperoxoate;aziridin-2-one
PubChem CID126720861
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Nameacetyl butaneperoxoate;aziridin-2-one
SMILESCCCC(=O)OOC(C)=O.O=C1CN1
InChIInChI=1S/C6H10O4.C2H3NO/c1-3-4-6(8)10-9-5(2)7;4-2-1-3-2/h3-4H2,1-2H3;1H2,(H,3,4)
InChIKeyFQWYFHQUIGUXDH-UHFFFAOYSA-N
XLogP-0.08
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetyl butaneperoxoate;3,3-dimethylaziridin-2-one
CID 126720932
acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
CID 159864612
acetyl decaneperoxoate
CID 18943120
[(2Z)-2-(2-oxoazetidin-3-ylidene)propyl] butanoate
CID 70411134
carbonochloridoyl butaneperoxoate
CID 126720955
butanoyl octaneperoxoate
CID 155389347
[2-(2-methylpropanoylamino)acetyl] butaneperoxoate
CID 126720929
dibutanoyl butanedioate
CID 88643975
CID 173079195
CID 173079195
sodium;butanoyl butanoate;hydride
CID 173362700
ethyl butaneperoxoate;zirconium
CID 159069953
2-aminopropanoyl butaneperoxoate
CID 139674413

Frequently Asked Questions

What is the IUPAC name of acetyl butaneperoxoate;aziridin-2-one?
The IUPAC name of acetyl butaneperoxoate;aziridin-2-one (CID 126720861) is acetyl butaneperoxoate;aziridin-2-one.
What is the SMILES notation for acetyl butaneperoxoate;aziridin-2-one?
The canonical SMILES for acetyl butaneperoxoate;aziridin-2-one is CCCC(=O)OOC(C)=O.O=C1CN1.
What is the InChIKey of acetyl butaneperoxoate;aziridin-2-one?
The InChIKey is FQWYFHQUIGUXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C2H3NO/c1-3-4-6(8)10-9-5(2)7;4-2-1-3-2/h3-4H2,1-2H3;1H2,(H,3,4).
What are the key properties of acetyl butaneperoxoate;aziridin-2-one?
acetyl butaneperoxoate;aziridin-2-one has a molecular weight of 203.19 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl butaneperoxoate;aziridin-2-one is sourced from PubChem (CID 126720861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).