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

C13H9ClN2O3 — CID 20835139

IUPAC5-[(E)-1-chloro-3-oxo-3-phenylprop-1-enyl]-1H-pyrimidine-2,4-dione
SMILESO=C(/C=C(/Cl)c1c[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C13H9ClN2O3/c14-10(9-7-15-13(19)16-12(9)18)6-11(17)8-4-2-1-3-5-8/h1-7H,(H2,15,16,18,19)/b10-6+
InChIKeyCIGSDLUEGYCADR-UXBLZVDNSA-N
MW276.68 g/mol
LogP1.53
Rot. Bonds3

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

5-[(E)-1-chloro-3-oxo-3-phenylprop-1-enyl]-1H-pyrimidine-2,4-dione (PubChem CID 20835139) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is 5-[(E)-1-chloro-3-oxo-3-phenylprop-1-enyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-1-chloro-3-oxo-3-phenylprop-1-enyl]-1H-pyrimidine-2,4-dione
PubChem CID20835139
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC Name5-[(E)-1-chloro-3-oxo-3-phenylprop-1-enyl]-1H-pyrimidine-2,4-dione
SMILESO=C(/C=C(/Cl)c1c[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C13H9ClN2O3/c14-10(9-7-15-13(19)16-12(9)18)6-11(17)8-4-2-1-3-5-8/h1-7H,(H2,15,16,18,19)/b10-6+
InChIKeyCIGSDLUEGYCADR-UXBLZVDNSA-N
XLogP1.53
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 51.53
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

(Z)-3-chloro-1,3-diphenylprop-2-en-1-one
CID 12890118
(2,4-dioxo-1H-pyrimidin-5-yl) benzoate
CID 154115607
2,4-dioxo-1H-pyrimidine-5-carbonyl iodide
CID 135171307
2,4-dioxo-1H-pyrimidine-5-carbothioic S-acid;silver
CID 162262036
N-benzyl-2,4-dioxo-N-phenyl-1H-pyrimidine-5-carboxamide
CID 110862606
(Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one
CID 101407853
lithium;2,4-dioxo-1H-pyrimidine-5-carboxylate;hydrate
CID 139189490
5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione
CID 102461642
(Z)-3-chloro-3-phenylprop-2-enoyl chloride
CID 13053218
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713
(2,4-dioxo-1H-pyrimidin-5-yl)-phenylcarbamic acid
CID 57350248
N-[2-(hydroxymethyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 60653296

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-chloro-3-oxo-3-phenylprop-1-enyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-1-chloro-3-oxo-3-phenylprop-1-enyl]-1H-pyrimidine-2,4-dione (CID 20835139) is 5-[(E)-1-chloro-3-oxo-3-phenylprop-1-enyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-1-chloro-3-oxo-3-phenylprop-1-enyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-1-chloro-3-oxo-3-phenylprop-1-enyl]-1H-pyrimidine-2,4-dione is O=C(/C=C(/Cl)c1c[nH]c(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 5-[(E)-1-chloro-3-oxo-3-phenylprop-1-enyl]-1H-pyrimidine-2,4-dione?
The InChIKey is CIGSDLUEGYCADR-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c14-10(9-7-15-13(19)16-12(9)18)6-11(17)8-4-2-1-3-5-8/h1-7H,(H2,15,16,18,19)/b10-6+.
What are the key properties of 5-[(E)-1-chloro-3-oxo-3-phenylprop-1-enyl]-1H-pyrimidine-2,4-dione?
5-[(E)-1-chloro-3-oxo-3-phenylprop-1-enyl]-1H-pyrimidine-2,4-dione has a molecular weight of 276.68 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-chloro-3-oxo-3-phenylprop-1-enyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 20835139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).