3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one

C8H8ClIN2O — CID 77120237

IUPAC3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC=CCCl
InChIInChI=1S/C8H8ClIN2O/c9-3-1-2-4-12-6-11-5-7(10)8(12)13/h1-2,5-6H,3-4H2
InChIKeyQDTDLEOGZPONPY-UHFFFAOYSA-N
MW310.52 g/mol
LogP1.64
Rot. Bonds3

About 3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one

3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one (PubChem CID 77120237) has the molecular formula C8H8ClIN2O and a molecular weight of 310.52 g/mol. Its IUPAC name is 3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one
PubChem CID77120237
Molecular FormulaC8H8ClIN2O
Molecular Weight310.52 g/mol
Exact Mass309.94
IUPAC Name3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC=CCCl
InChIInChI=1S/C8H8ClIN2O/c9-3-1-2-4-12-6-11-5-7(10)8(12)13/h1-2,5-6H,3-4H2
InChIKeyQDTDLEOGZPONPY-UHFFFAOYSA-N
XLogP1.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.52
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,6-Dihydro-6-oxopyrimidin-1-yl)ethyl chloride
CID 19772555
3-(3-Chloropropyl)pyrimidin-4-one
CID 63768471
3-[(E)-4-chlorobut-2-enyl]pyrimidin-4-one
CID 64682507
5-Iodo-3-prop-2-enylpyrimidin-4-one
CID 66307819
3-[(E)-4-chlorobut-2-enyl]-5-iodopyrimidin-4-one
CID 66309696
3-(3-Chloro-2-methylpropyl)-5-iodopyrimidin-4-one
CID 66309905
3-(4-Chlorobutyl)-5-iodopyrimidin-4-one
CID 66310112
5-Iodo-3-(3-methylbut-2-enyl)pyrimidin-4-one
CID 66310125
3-(2-Chloroethyl)-5-iodopyrimidin-4-one
CID 66310328
3-(3-Chloropropyl)-5-iodopyrimidin-4-one
CID 66310546
3-(2-Chloroprop-2-enyl)-5-iodopyrimidin-4-one
CID 66310774
3-But-3-enyl-5-iodopyrimidin-4-one
CID 66310990

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one (CID 77120237) is 3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one is O=c1c(I)cncn1CC=CCCl.
What is the InChIKey of 3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one?
The InChIKey is QDTDLEOGZPONPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClIN2O/c9-3-1-2-4-12-6-11-5-7(10)8(12)13/h1-2,5-6H,3-4H2.
What are the key properties of 3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one?
3-(4-chlorobut-2-enyl)-5-iodopyrimidin-4-one has a molecular weight of 310.52 g/mol, XLogP of 1.64, 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)-5-iodopyrimidin-4-one is sourced from PubChem (CID 77120237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).