3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide

C9H12N2O5 — CID 88886026

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NCCOO
InChIInChI=1S/C9H12N2O5/c12-7(10-4-6-16-15)3-5-11-8(13)1-2-9(11)14/h1-2,15H,3-6H2,(H,10,12)
InChIKeyDQNVBRIIJQPRGK-UHFFFAOYSA-N
MW228.20 g/mol
LogP-1.09
Rot. Bonds6

About 3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide

3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide (PubChem CID 88886026) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide
PubChem CID88886026
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NCCOO
InChIInChI=1S/C9H12N2O5/c12-7(10-4-6-16-15)3-5-11-8(13)1-2-9(11)14/h1-2,15H,3-6H2,(H,10,12)
InChIKeyDQNVBRIIJQPRGK-UHFFFAOYSA-N
XLogP-1.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-(2-Hydroxy-1,3-propanediyl)bis(2,5-dihydro-2,5-dioxo-1H-pyrrole-1-propanamide)
CID 3082722
3-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-(2-(2-methoxyethoxy)ethyl)propanamide
CID 58005095
N-(2-(2-(2-Aminoethoxy)ethoxy)ethyl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamide
CID 90184424
3-(2,5-dioxopyrrol-1-yl)-N-ethylpropanamide
CID 21299486
3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide
CID 21299489
3-(2,5-dioxopyrrol-1-yl)-N-(2-ethoxyethyl)propanamide
CID 23506200
3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-propylpropanamide
CID 54593838
3-(2,5-dioxopyrrol-1-yl)-N-methanidylpropanamide;tris(yttrium)
CID 57587847
3-(2,5-dioxopyrrol-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide
CID 58749047
3-(2,5-dioxopyrrol-1-yl)-N-(2-propoxyethyl)propanamide
CID 58785854
N-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 59112845
3-(2,5-dioxopyrrol-1-yl)-N-[2-(2-ethoxyethoxy)ethyl]propanamide
CID 59256336

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide (CID 88886026) is 3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide is O=C(CCN1C(=O)C=CC1=O)NCCOO.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide?
The InChIKey is DQNVBRIIJQPRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c12-7(10-4-6-16-15)3-5-11-8(13)1-2-9(11)14/h1-2,15H,3-6H2,(H,10,12).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide has a molecular weight of 228.20 g/mol, XLogP of -1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroperoxyethyl)propanamide is sourced from PubChem (CID 88886026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).