3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one

C8H8ClIN2O — CID 66341149

IUPAC3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one
SMILESC=C(Cl)Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C8H8ClIN2O/c1-5(9)4-12-6(2)11-3-7(10)8(12)13/h3H,1,4H2,2H3
InChIKeyIXWQNMVJXSWXLA-UHFFFAOYSA-N
MW310.52 g/mol
LogP1.91
Rot. Bonds2

About 3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one

3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66341149) has the molecular formula C8H8ClIN2O and a molecular weight of 310.52 g/mol. Its IUPAC name is 3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID66341149
Molecular FormulaC8H8ClIN2O
Molecular Weight310.52 g/mol
Exact Mass309.94
IUPAC Name3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one
SMILESC=C(Cl)Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C8H8ClIN2O/c1-5(9)4-12-6(2)11-3-7(10)8(12)13/h3H,1,4H2,2H3
InChIKeyIXWQNMVJXSWXLA-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one (CID 66341149) is 3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one is C=C(Cl)Cn1c(C)ncc(I)c1=O.
What is the InChIKey of 3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is IXWQNMVJXSWXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClIN2O/c1-5(9)4-12-6(2)11-3-7(10)8(12)13/h3H,1,4H2,2H3.
What are the key properties of 3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one?
3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 310.52 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66341149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).