2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone

C17H18BrNO — CID 22282279

IUPAC2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone
SMILESCc1cc(C)cc(C(=O)C(Br)c2cc(C)nc(C)c2)c1
InChIInChI=1S/C17H18BrNO/c1-10-5-11(2)7-15(6-10)17(20)16(18)14-8-12(3)19-13(4)9-14/h5-9,16H,1-4H3
InChIKeyVSWJTJYFDWOOFP-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.63
Rot. Bonds3

About 2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone

2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone (PubChem CID 22282279) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone
PubChem CID22282279
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone
SMILESCc1cc(C)cc(C(=O)C(Br)c2cc(C)nc(C)c2)c1
InChIInChI=1S/C17H18BrNO/c1-10-5-11(2)7-15(6-10)17(20)16(18)14-8-12(3)19-13(4)9-14/h5-9,16H,1-4H3
InChIKeyVSWJTJYFDWOOFP-UHFFFAOYSA-N
XLogP4.63
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone?
The IUPAC name of 2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone (CID 22282279) is 2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone?
The canonical SMILES for 2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone is Cc1cc(C)cc(C(=O)C(Br)c2cc(C)nc(C)c2)c1.
What is the InChIKey of 2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone?
The InChIKey is VSWJTJYFDWOOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-10-5-11(2)7-15(6-10)17(20)16(18)14-8-12(3)19-13(4)9-14/h5-9,16H,1-4H3.
What are the key properties of 2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone?
2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone has a molecular weight of 332.24 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone is sourced from PubChem (CID 22282279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).