5-iodo-3-prop-2-enylpyrimidin-4-one

C7H7IN2O — CID 66307819

IUPAC5-iodo-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1cncc(I)c1=O
InChIInChI=1S/C7H7IN2O/c1-2-3-10-5-9-4-6(8)7(10)11/h2,4-5H,1,3H2
InChIKeyAIQLUFJWMLYKAB-UHFFFAOYSA-N
MW262.05 g/mol
LogP1.03
Rot. Bonds2

About 5-iodo-3-prop-2-enylpyrimidin-4-one

5-iodo-3-prop-2-enylpyrimidin-4-one (PubChem CID 66307819) has the molecular formula C7H7IN2O and a molecular weight of 262.05 g/mol. Its IUPAC name is 5-iodo-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-prop-2-enylpyrimidin-4-one
PubChem CID66307819
Molecular FormulaC7H7IN2O
Molecular Weight262.05 g/mol
Exact Mass261.96
IUPAC Name5-iodo-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1cncc(I)c1=O
InChIInChI=1S/C7H7IN2O/c1-2-3-10-5-9-4-6(8)7(10)11/h2,4-5H,1,3H2
InChIKeyAIQLUFJWMLYKAB-UHFFFAOYSA-N
XLogP1.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.05
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 5-iodo-3-prop-2-enylpyrimidin-4-one (CID 66307819) is 5-iodo-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 5-iodo-3-prop-2-enylpyrimidin-4-one is C=CCn1cncc(I)c1=O.
What is the InChIKey of 5-iodo-3-prop-2-enylpyrimidin-4-one?
The InChIKey is AIQLUFJWMLYKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O/c1-2-3-10-5-9-4-6(8)7(10)11/h2,4-5H,1,3H2.
What are the key properties of 5-iodo-3-prop-2-enylpyrimidin-4-one?
5-iodo-3-prop-2-enylpyrimidin-4-one has a molecular weight of 262.05 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 66307819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).