acetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one

C8H13NO5 — CID 173024590

IUPACacetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one
SMILESCC(=O)O.O=C1CCCN1C=COO
InChIInChI=1S/C6H9NO3.C2H4O2/c8-6-2-1-3-7(6)4-5-10-9;1-2(3)4/h4-5,9H,1-3H2;1H3,(H,3,4)
InChIKeyIFSSVEOVBITOND-UHFFFAOYSA-N
MW203.19 g/mol
LogP0.66
Rot. Bonds2

About acetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one

acetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one (PubChem CID 173024590) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is acetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one.

Molecular Properties

Compound Nameacetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one
PubChem CID173024590
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Nameacetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one
SMILESCC(=O)O.O=C1CCCN1C=COO
InChIInChI=1S/C6H9NO3.C2H4O2/c8-6-2-1-3-7(6)4-5-10-9;1-2(3)4/h4-5,9H,1-3H2;1H3,(H,3,4)
InChIKeyIFSSVEOVBITOND-UHFFFAOYSA-N
XLogP0.66
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-oxobut-1-enyl]pyrrolidin-2-one
CID 131233341
ethyl 2-(2-oxopyrrolidin-1-yl)ethenyl carbonate
CID 54519664
1-[(Z)-2-iodoethenyl]pyrrolidin-2-one
CID 124586002
1-ethenylpyrrolidin-2-one;2-methylprop-2-enoic acid
CID 22610349
1-(2,2-dihydroxyethenyl)pyrrolidin-2-one
CID 175238388
1-penta-1,3-dienylpyrrolidin-2-one
CID 170549947
azane;ethenyl acetate;1-ethenylpyrrolidin-2-one
CID 172909616
ethenyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one
CID 174989459
tert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one
CID 174397368
1-ethenylpyrrolidin-2-one;2-methylbut-2-enamide
CID 66617082
3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid
CID 68816336
4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one
CID 70589563

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one?
The IUPAC name of acetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one (CID 173024590) is acetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one.
What is the SMILES notation for acetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one?
The canonical SMILES for acetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one is CC(=O)O.O=C1CCCN1C=COO.
What is the InChIKey of acetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one?
The InChIKey is IFSSVEOVBITOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3.C2H4O2/c8-6-2-1-3-7(6)4-5-10-9;1-2(3)4/h4-5,9H,1-3H2;1H3,(H,3,4).
What are the key properties of acetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one?
acetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one has a molecular weight of 203.19 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one is sourced from PubChem (CID 173024590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).