3-but-3-enyl-5,6-dichloropyrimidin-4-one

C8H8Cl2N2O — CID 114583009

IUPAC3-but-3-enyl-5,6-dichloropyrimidin-4-one
SMILESC=CCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl2N2O/c1-2-3-4-12-5-11-7(10)6(9)8(12)13/h2,5H,1,3-4H2
InChIKeyJGQHICLENRXMMU-UHFFFAOYSA-N
MW219.07 g/mol
LogP2.13
Rot. Bonds3

About 3-but-3-enyl-5,6-dichloropyrimidin-4-one

3-but-3-enyl-5,6-dichloropyrimidin-4-one (PubChem CID 114583009) has the molecular formula C8H8Cl2N2O and a molecular weight of 219.07 g/mol. Its IUPAC name is 3-but-3-enyl-5,6-dichloropyrimidin-4-one.

Molecular Properties

Compound Name3-but-3-enyl-5,6-dichloropyrimidin-4-one
PubChem CID114583009
Molecular FormulaC8H8Cl2N2O
Molecular Weight219.07 g/mol
Exact Mass218.00
IUPAC Name3-but-3-enyl-5,6-dichloropyrimidin-4-one
SMILESC=CCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl2N2O/c1-2-3-4-12-5-11-7(10)6(9)8(12)13/h2,5H,1,3-4H2
InChIKeyJGQHICLENRXMMU-UHFFFAOYSA-N
XLogP2.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-3-hept-6-enylpyrimidin-4-one
CID 107010009
5,6-Dichloro-3-hept-6-enylpyrimidin-4-one
CID 107010011
3-But-3-enyl-6-chloro-2-methylpyrimidin-4-one
CID 114581714
3-But-3-en-2-yl-6-chloropyrimidin-4-one
CID 114582054
3-But-3-enyl-6-chloropyrimidin-4-one
CID 114582142
6-Chloro-3-(2-chloroprop-2-enyl)pyrimidin-4-one
CID 114582152
6-Chloro-3-pent-4-enylpyrimidin-4-one
CID 114582188
6-Chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one
CID 114582256
6-Chloro-3-(2-methylidenebutyl)pyrimidin-4-one
CID 114582376
5,6-Dichloro-3-prop-2-enylpyrimidin-4-one
CID 114582898
5,6-Dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one
CID 114582919
3-But-3-en-2-yl-5,6-dichloropyrimidin-4-one
CID 114582923

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-5,6-dichloropyrimidin-4-one?
The IUPAC name of 3-but-3-enyl-5,6-dichloropyrimidin-4-one (CID 114583009) is 3-but-3-enyl-5,6-dichloropyrimidin-4-one.
What is the SMILES notation for 3-but-3-enyl-5,6-dichloropyrimidin-4-one?
The canonical SMILES for 3-but-3-enyl-5,6-dichloropyrimidin-4-one is C=CCCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 3-but-3-enyl-5,6-dichloropyrimidin-4-one?
The InChIKey is JGQHICLENRXMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O/c1-2-3-4-12-5-11-7(10)6(9)8(12)13/h2,5H,1,3-4H2.
What are the key properties of 3-but-3-enyl-5,6-dichloropyrimidin-4-one?
3-but-3-enyl-5,6-dichloropyrimidin-4-one has a molecular weight of 219.07 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-5,6-dichloropyrimidin-4-one is sourced from PubChem (CID 114583009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).