(Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide

C11H12N2O5 — CID 88892181

IUPAC(Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide
SMILESO=C/C=C\C(=O)NCC(O)CN1C(=O)C=CC1=O
InChIInChI=1S/C11H12N2O5/c14-5-1-2-9(16)12-6-8(15)7-13-10(17)3-4-11(13)18/h1-5,8,15H,6-7H2,(H,12,16)/b2-1-
InChIKeyBRNGUSATEMIIKW-UPHRSURJSA-N
MW252.23 g/mol
LogP-1.86
Rot. Bonds6

About (Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide

(Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide (PubChem CID 88892181) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is (Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide
PubChem CID88892181
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name(Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide
SMILESO=C/C=C\C(=O)NCC(O)CN1C(=O)C=CC1=O
InChIInChI=1S/C11H12N2O5/c14-5-1-2-9(16)12-6-8(15)7-13-10(17)3-4-11(13)18/h1-5,8,15H,6-7H2,(H,12,16)/b2-1-
InChIKeyBRNGUSATEMIIKW-UPHRSURJSA-N
XLogP-1.86
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
2-Propenamide, N,N'-(2-hydroxy-1,3-propanediyl)bis-
CID 18997359
1-[3-[[3-[3-(2,5-Dioxopyrrol-1-yl)propylamino]-2-hydroxypropyl]amino]propyl]pyrrole-2,5-dione
CID 19438623
(E)-N,N'-bis(2-hydroxypropyl)but-2-enediamide
CID 19962226
N-(3-amino-2-hydroxypropyl)-3-(2,5-dioxopyrrol-1-yl)-N-[3-(2,5-dioxopyrrol-1-yl)propanoyl]propanamide
CID 22614193
2-(2-Hydroxyethylamino)ethanol;pyrrole-2,5-dione
CID 22661579
N,N'-bis(2-hydroxypropyl)but-2-enediamide
CID 54217503
[3-(But-2-enoylamino)-2-hydroxypropyl]-trimethylazanium
CID 57067152
1-[3-(2,5-Dioxopyrrol-1-yl)-2-hydroxypropyl]pyrrole-2,5-dione
CID 58402351
3-(2,5-dioxopyrrol-1-yl)-N-(2-hydroxyethyl)propanamide
CID 68404499
(E)-N-[2-hydroxy-3-[methyl(propyl)amino]propyl]but-2-enamide
CID 90245570
(2E)-N-[2-hydroxy-3-[methyl(propyl)amino]propyl]penta-2,4-dienamide
CID 90245814

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide?
The IUPAC name of (Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide (CID 88892181) is (Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide.
What is the SMILES notation for (Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide?
The canonical SMILES for (Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide is O=C/C=C\C(=O)NCC(O)CN1C(=O)C=CC1=O.
What is the InChIKey of (Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide?
The InChIKey is BRNGUSATEMIIKW-UPHRSURJSA-N. The full InChI is InChI=1S/C11H12N2O5/c14-5-1-2-9(16)12-6-8(15)7-13-10(17)3-4-11(13)18/h1-5,8,15H,6-7H2,(H,12,16)/b2-1-.
What are the key properties of (Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide?
(Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide has a molecular weight of 252.23 g/mol, XLogP of -1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(2,5-dioxopyrrol-1-yl)-2-hydroxypropyl]-4-oxobut-2-enamide is sourced from PubChem (CID 88892181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).