3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one

C13H9ClN2O2 — CID 3007394

IUPAC3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one
SMILESC=C(C(=O)c1ccc(Cl)cc1)n1cnccc1=O
InChIInChI=1S/C13H9ClN2O2/c1-9(16-8-15-7-6-12(16)17)13(18)10-2-4-11(14)5-3-10/h2-8H,1H2
InChIKeyFNKSZCYWCKCZBX-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.25
Rot. Bonds3

About 3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one

3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one (PubChem CID 3007394) has the molecular formula C13H9ClN2O2 and a molecular weight of 260.68 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one
PubChem CID3007394
Molecular FormulaC13H9ClN2O2
Molecular Weight260.68 g/mol
Exact Mass260.04
IUPAC Name3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one
SMILESC=C(C(=O)c1ccc(Cl)cc1)n1cnccc1=O
InChIInChI=1S/C13H9ClN2O2/c1-9(16-8-15-7-6-12(16)17)13(18)10-2-4-11(14)5-3-10/h2-8H,1H2
InChIKeyFNKSZCYWCKCZBX-UHFFFAOYSA-N
XLogP2.25
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one?
The IUPAC name of 3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one (CID 3007394) is 3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one is C=C(C(=O)c1ccc(Cl)cc1)n1cnccc1=O.
What is the InChIKey of 3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one?
The InChIKey is FNKSZCYWCKCZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2/c1-9(16-8-15-7-6-12(16)17)13(18)10-2-4-11(14)5-3-10/h2-8H,1H2.
What are the key properties of 3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one?
3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one has a molecular weight of 260.68 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one is sourced from PubChem (CID 3007394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).