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

C8H8N2O3 — CID 6284909

IUPAC5-[(E)-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-NSCUHMNNSA-N
MW180.16 g/mol
LogP-0.33
Rot. Bonds2

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

5-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione (PubChem CID 6284909) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 5-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione
PubChem CID6284909
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name5-[(E)-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-NSCUHMNNSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione (CID 6284909) is 5-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-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-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione?
The InChIKey is ROAAEOJUCDTGGM-NSCUHMNNSA-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-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione?
5-[(E)-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-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 6284909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).