5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one

C15H14BrNO3 — CID 83133721

IUPAC5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one
SMILESCOc1ccc(C(=O)Cn2cc(Br)cc(C)c2=O)cc1
InChIInChI=1S/C15H14BrNO3/c1-10-7-12(16)8-17(15(10)19)9-14(18)11-3-5-13(20-2)6-4-11/h3-8H,9H2,1-2H3
InChIKeyCCUPHVCNKAVDNI-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.81
Rot. Bonds4

About 5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one

5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one (PubChem CID 83133721) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one
PubChem CID83133721
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one
SMILESCOc1ccc(C(=O)Cn2cc(Br)cc(C)c2=O)cc1
InChIInChI=1S/C15H14BrNO3/c1-10-7-12(16)8-17(15(10)19)9-14(18)11-3-5-13(20-2)6-4-11/h3-8H,9H2,1-2H3
InChIKeyCCUPHVCNKAVDNI-UHFFFAOYSA-N
XLogP2.81
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one?
The IUPAC name of 5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one (CID 83133721) is 5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one is COc1ccc(C(=O)Cn2cc(Br)cc(C)c2=O)cc1.
What is the InChIKey of 5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one?
The InChIKey is CCUPHVCNKAVDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-10-7-12(16)8-17(15(10)19)9-14(18)11-3-5-13(20-2)6-4-11/h3-8H,9H2,1-2H3.
What are the key properties of 5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one?
5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one has a molecular weight of 336.19 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one is sourced from PubChem (CID 83133721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).