3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one

C8H8ClIN2O — CID 106439730

IUPAC3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one
SMILESC/C(=C/Cl)Cn1cncc(I)c1=O
InChIInChI=1S/C8H8ClIN2O/c1-6(2-9)4-12-5-11-3-7(10)8(12)13/h2-3,5H,4H2,1H3/b6-2-
InChIKeyJKNXWYRDLYOBSY-KXFIGUGUSA-N
MW310.52 g/mol
LogP1.99
Rot. Bonds2

About 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one

3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one (PubChem CID 106439730) has the molecular formula C8H8ClIN2O and a molecular weight of 310.52 g/mol. Its IUPAC name is 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one
PubChem CID106439730
Molecular FormulaC8H8ClIN2O
Molecular Weight310.52 g/mol
Exact Mass309.94
IUPAC Name3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one
SMILESC/C(=C/Cl)Cn1cncc(I)c1=O
InChIInChI=1S/C8H8ClIN2O/c1-6(2-9)4-12-5-11-3-7(10)8(12)13/h2-3,5H,4H2,1H3/b6-2-
InChIKeyJKNXWYRDLYOBSY-KXFIGUGUSA-N
XLogP1.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.52
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-3-(2-methylidenebutyl)pyrimidin-4-one
CID 66309487
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-(5-Chloropentyl)-5-iodopyrimidin-4-one
CID 66310327
3-(2-Chloroethyl)-5-iodopyrimidin-4-one
CID 66310328
3-(5-Chloro-3-methylpentyl)-5-iodopyrimidin-4-one
CID 66310544
3-(3-Chloropropyl)-5-iodopyrimidin-4-one
CID 66310546
5-Iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one
CID 66310769
3-(2-Chloroprop-2-enyl)-5-iodopyrimidin-4-one
CID 66310774
5-Iodo-3-(2-methylpropyl)pyrimidin-4-one
CID 66310979

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one (CID 106439730) is 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one is C/C(=C/Cl)Cn1cncc(I)c1=O.
What is the InChIKey of 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one?
The InChIKey is JKNXWYRDLYOBSY-KXFIGUGUSA-N. The full InChI is InChI=1S/C8H8ClIN2O/c1-6(2-9)4-12-5-11-3-7(10)8(12)13/h2-3,5H,4H2,1H3/b6-2-.
What are the key properties of 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one?
3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one has a molecular weight of 310.52 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 106439730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).