3-(4-chlorobut-2-enyl)pyrimidin-4-one

C8H9ClN2O — CID 77051708

IUPAC3-(4-chlorobut-2-enyl)pyrimidin-4-one
SMILESO=c1ccncn1CC=CCCl
InChIInChI=1S/C8H9ClN2O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h1-3,5,7H,4,6H2
InChIKeyVPCGHPHSFHCLTJ-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.04
Rot. Bonds3

About 3-(4-chlorobut-2-enyl)pyrimidin-4-one

3-(4-chlorobut-2-enyl)pyrimidin-4-one (PubChem CID 77051708) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 3-(4-chlorobut-2-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorobut-2-enyl)pyrimidin-4-one
PubChem CID77051708
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name3-(4-chlorobut-2-enyl)pyrimidin-4-one
SMILESO=c1ccncn1CC=CCCl
InChIInChI=1S/C8H9ClN2O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h1-3,5,7H,4,6H2
InChIKeyVPCGHPHSFHCLTJ-UHFFFAOYSA-N
XLogP1.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-2-enyl)pyrimidin-4-one?
The IUPAC name of 3-(4-chlorobut-2-enyl)pyrimidin-4-one (CID 77051708) is 3-(4-chlorobut-2-enyl)pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorobut-2-enyl)pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorobut-2-enyl)pyrimidin-4-one is O=c1ccncn1CC=CCCl.
What is the InChIKey of 3-(4-chlorobut-2-enyl)pyrimidin-4-one?
The InChIKey is VPCGHPHSFHCLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h1-3,5,7H,4,6H2.
What are the key properties of 3-(4-chlorobut-2-enyl)pyrimidin-4-one?
3-(4-chlorobut-2-enyl)pyrimidin-4-one has a molecular weight of 184.63 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-2-enyl)pyrimidin-4-one is sourced from PubChem (CID 77051708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).