5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one

C7H6BrClN2O — CID 66309346

IUPAC5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1C/C=C/Cl
InChIInChI=1S/C7H6BrClN2O/c8-6-4-10-5-11(7(6)12)3-1-2-9/h1-2,4-5H,3H2/b2-1+
InChIKeyDYHJCQSHZFMEAJ-OWOJBTEDSA-N
MW249.50 g/mol
LogP1.76
Rot. Bonds2

About 5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one

5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one (PubChem CID 66309346) has the molecular formula C7H6BrClN2O and a molecular weight of 249.50 g/mol. Its IUPAC name is 5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one
PubChem CID66309346
Molecular FormulaC7H6BrClN2O
Molecular Weight249.50 g/mol
Exact Mass247.94
IUPAC Name5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1C/C=C/Cl
InChIInChI=1S/C7H6BrClN2O/c8-6-4-10-5-11(7(6)12)3-1-2-9/h1-2,4-5H,3H2/b2-1+
InChIKeyDYHJCQSHZFMEAJ-OWOJBTEDSA-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 ≤ 500249.50
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one (CID 66309346) is 5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one is O=c1c(Br)cncn1C/C=C/Cl.
What is the InChIKey of 5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one?
The InChIKey is DYHJCQSHZFMEAJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H6BrClN2O/c8-6-4-10-5-11(7(6)12)3-1-2-9/h1-2,4-5H,3H2/b2-1+.
What are the key properties of 5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one?
5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one has a molecular weight of 249.50 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 5-bromo-3-[(E)-3-chloroprop-2-enyl]pyrimidin-4-one is sourced from PubChem (CID 66309346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).