2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone

C16H16BrNO3 — CID 157435924

IUPAC2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone
SMILESCOc1cc(OC)cc(C(=O)Cc2cnc(C)c(Br)c2)c1
InChIInChI=1S/C16H16BrNO3/c1-10-15(17)4-11(9-18-10)5-16(19)12-6-13(20-2)8-14(7-12)21-3/h4,6-9H,5H2,1-3H3
InChIKeyVRACSGSMAQZSBX-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.60
Rot. Bonds5

About 2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone

2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone (PubChem CID 157435924) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone
PubChem CID157435924
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone
SMILESCOc1cc(OC)cc(C(=O)Cc2cnc(C)c(Br)c2)c1
InChIInChI=1S/C16H16BrNO3/c1-10-15(17)4-11(9-18-10)5-16(19)12-6-13(20-2)8-14(7-12)21-3/h4,6-9H,5H2,1-3H3
InChIKeyVRACSGSMAQZSBX-UHFFFAOYSA-N
XLogP3.60
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone?
The IUPAC name of 2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone (CID 157435924) is 2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone is COc1cc(OC)cc(C(=O)Cc2cnc(C)c(Br)c2)c1.
What is the InChIKey of 2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone?
The InChIKey is VRACSGSMAQZSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-10-15(17)4-11(9-18-10)5-16(19)12-6-13(20-2)8-14(7-12)21-3/h4,6-9H,5H2,1-3H3.
What are the key properties of 2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone?
2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone has a molecular weight of 350.21 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-methyl-3-pyridinyl)-1-(3,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 157435924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).