1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one

C13H18BrNO — CID 171557672

IUPAC1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one
SMILESCCCC(C)(C)C(=O)c1ccc(Br)nc1C
InChIInChI=1S/C13H18BrNO/c1-5-8-13(3,4)12(16)10-6-7-11(14)15-9(10)2/h6-7H,5,8H2,1-4H3
InChIKeyYVKUOQLQVZTJLX-UHFFFAOYSA-N
MW284.20 g/mol
LogP4.16
Rot. Bonds4

About 1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one

1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one (PubChem CID 171557672) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one
PubChem CID171557672
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one
SMILESCCCC(C)(C)C(=O)c1ccc(Br)nc1C
InChIInChI=1S/C13H18BrNO/c1-5-8-13(3,4)12(16)10-6-7-11(14)15-9(10)2/h6-7H,5,8H2,1-4H3
InChIKeyYVKUOQLQVZTJLX-UHFFFAOYSA-N
XLogP4.16
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one?
The IUPAC name of 1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one (CID 171557672) is 1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one.
What is the SMILES notation for 1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one?
The canonical SMILES for 1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one is CCCC(C)(C)C(=O)c1ccc(Br)nc1C.
What is the InChIKey of 1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one?
The InChIKey is YVKUOQLQVZTJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-5-8-13(3,4)12(16)10-6-7-11(14)15-9(10)2/h6-7H,5,8H2,1-4H3.
What are the key properties of 1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one?
1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one has a molecular weight of 284.20 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-methyl-3-pyridinyl)-2,2-dimethylpentan-1-one is sourced from PubChem (CID 171557672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).