3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one

C15H14BrNO — CID 44528829

IUPAC3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one
SMILESC=Cc1ccc(-c2c(C)[nH]c(C)c(Br)c2=O)cc1
InChIInChI=1S/C15H14BrNO/c1-4-11-5-7-12(8-6-11)13-9(2)17-10(3)14(16)15(13)18/h4-8H,1H2,2-3H3,(H,17,18)
InChIKeyWCHMEXAKHSIJJE-UHFFFAOYSA-N
MW304.19 g/mol
LogP4.06
Rot. Bonds2

About 3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one

3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 44528829) has the molecular formula C15H14BrNO and a molecular weight of 304.19 g/mol. Its IUPAC name is 3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one
PubChem CID44528829
Molecular FormulaC15H14BrNO
Molecular Weight304.19 g/mol
Exact Mass303.03
IUPAC Name3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one
SMILESC=Cc1ccc(-c2c(C)[nH]c(C)c(Br)c2=O)cc1
InChIInChI=1S/C15H14BrNO/c1-4-11-5-7-12(8-6-11)13-9(2)17-10(3)14(16)15(13)18/h4-8H,1H2,2-3H3,(H,17,18)
InChIKeyWCHMEXAKHSIJJE-UHFFFAOYSA-N
XLogP4.06
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one (CID 44528829) is 3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one is C=Cc1ccc(-c2c(C)[nH]c(C)c(Br)c2=O)cc1.
What is the InChIKey of 3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is WCHMEXAKHSIJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO/c1-4-11-5-7-12(8-6-11)13-9(2)17-10(3)14(16)15(13)18/h4-8H,1H2,2-3H3,(H,17,18).
What are the key properties of 3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one?
3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 304.19 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-ethenylphenyl)-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 44528829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).