5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione

C8H8N2O3 — CID 92527239

IUPAC5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)/C=C\c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H8N2O3/c1-5(11)2-3-6-4-9-8(13)10-7(6)12/h2-4H,1H3,(H2,9,10,12,13)/b3-2-
InChIKeyROAAEOJUCDTGGM-IHWYPQMZSA-N
MW180.16 g/mol
LogP-0.33
Rot. Bonds2

About 5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione

5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione (PubChem CID 92527239) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione
PubChem CID92527239
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)/C=C\c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H8N2O3/c1-5(11)2-3-6-4-9-8(13)10-7(6)12/h2-4H,1H3,(H2,9,10,12,13)/b3-2-
InChIKeyROAAEOJUCDTGGM-IHWYPQMZSA-N
XLogP-0.33
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 54607042
5-[(Z)-prop-1-enyl]-1H-pyrimidine-2,4-dione
CID 14914593
5-(2-(131I)iodoethenyl)-1H-pyrimidine-2,4-dione
CID 150870731
(E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 59687244
5-methanehydrazonoyl-1H-pyrimidine-2,4-dione
CID 137221150
ethane;5-hydroxy-1H-pyrimidine-2,4-dione
CID 145004805
4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate
CID 122466907
[(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate
CID 121224175
ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
CID 91253043
5-methyl-1H-pyrimidine-2,4-dione;oxalic acid
CID 163712906
5-(4-azidobut-1-enyl)-1H-pyrimidine-2,4-dione
CID 170484938
(E)-4-(3,6-dihydropyrrolo[2,3-c]carbazol-1-yl)but-3-en-2-one
CID 12648620

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione (CID 92527239) is 5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione is CC(=O)/C=C\c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione?
The InChIKey is ROAAEOJUCDTGGM-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-5(11)2-3-6-4-9-8(13)10-7(6)12/h2-4H,1H3,(H2,9,10,12,13)/b3-2-.
What are the key properties of 5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione?
5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione has a molecular weight of 180.16 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 92527239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).