1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone

C16H16BrNO — CID 156772736

IUPAC1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone
SMILESCC(=O)c1nc(Br)ccc1-c1ccc(C)c(C)c1C
InChIInChI=1S/C16H16BrNO/c1-9-5-6-13(11(3)10(9)2)14-7-8-15(17)18-16(14)12(4)19/h5-8H,1-4H3
InChIKeyDQNCGYXMXCPACG-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.64
Rot. Bonds2

About 1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone

1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone (PubChem CID 156772736) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone
PubChem CID156772736
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone
SMILESCC(=O)c1nc(Br)ccc1-c1ccc(C)c(C)c1C
InChIInChI=1S/C16H16BrNO/c1-9-5-6-13(11(3)10(9)2)14-7-8-15(17)18-16(14)12(4)19/h5-8H,1-4H3
InChIKeyDQNCGYXMXCPACG-UHFFFAOYSA-N
XLogP4.64
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate
CID 169269843
1-(2,3,4-trimethylphenyl)ethanone
CID 590291
1-(3,4-dimethyl-2-pyridinyl)ethanone
CID 23003457
1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone
CID 84820064
4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid
CID 116858341
1-[[5-(2,3,4-trimethylphenyl)pyrimidin-2-yl]amino]propan-2-one
CID 116975896
3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone
CID 54384087
1-(4-bromophenyl)-2,3,4-trimethylbenzene
CID 174839809
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
1-(6-acetyl-3,4,5-trimethyl-2-pyridinyl)ethanone
CID 54264390
4-methyl-2-(2,3,4-trimethylphenyl)-1,3-thiazole-5-carboxamide
CID 116887740
6-bromo-2-iodo-3-methylpyridine
CID 131090886

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone (CID 156772736) is 1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone is CC(=O)c1nc(Br)ccc1-c1ccc(C)c(C)c1C.
What is the InChIKey of 1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone?
The InChIKey is DQNCGYXMXCPACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-9-5-6-13(11(3)10(9)2)14-7-8-15(17)18-16(14)12(4)19/h5-8H,1-4H3.
What are the key properties of 1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone?
1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone has a molecular weight of 318.21 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 156772736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).