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

C7H6BrIN2O — CID 66309499

IUPAC3-(2-bromoprop-2-enyl)-5-iodopyrimidin-4-one
SMILESC=C(Br)Cn1cncc(I)c1=O
InChIInChI=1S/C7H6BrIN2O/c1-5(8)3-11-4-10-2-6(9)7(11)12/h2,4H,1,3H2
InChIKeyJDWSSAMVEHYNRN-UHFFFAOYSA-N
MW340.95 g/mol
LogP1.76
Rot. Bonds2

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

3-(2-bromoprop-2-enyl)-5-iodopyrimidin-4-one (PubChem CID 66309499) has the molecular formula C7H6BrIN2O and a molecular weight of 340.95 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(2-bromoprop-2-enyl)-5-iodopyrimidin-4-one
PubChem CID66309499
Molecular FormulaC7H6BrIN2O
Molecular Weight340.95 g/mol
Exact Mass339.87
IUPAC Name3-(2-bromoprop-2-enyl)-5-iodopyrimidin-4-one
SMILESC=C(Br)Cn1cncc(I)c1=O
InChIInChI=1S/C7H6BrIN2O/c1-5(8)3-11-4-10-2-6(9)7(11)12/h2,4H,1,3H2
InChIKeyJDWSSAMVEHYNRN-UHFFFAOYSA-N
XLogP1.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.95
LogP ≤ 51.76
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-bromoprop-2-enyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(2-bromoprop-2-enyl)-5-iodopyrimidin-4-one (CID 66309499) is 3-(2-bromoprop-2-enyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(2-bromoprop-2-enyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(2-bromoprop-2-enyl)-5-iodopyrimidin-4-one is C=C(Br)Cn1cncc(I)c1=O.
What is the InChIKey of 3-(2-bromoprop-2-enyl)-5-iodopyrimidin-4-one?
The InChIKey is JDWSSAMVEHYNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrIN2O/c1-5(8)3-11-4-10-2-6(9)7(11)12/h2,4H,1,3H2.
What are the key properties of 3-(2-bromoprop-2-enyl)-5-iodopyrimidin-4-one?
3-(2-bromoprop-2-enyl)-5-iodopyrimidin-4-one has a molecular weight of 340.95 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66309499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).