1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone

C11H14BrNO — CID 139022532

IUPAC1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone
SMILESCC(=O)c1cc(C(C)(C)C)cc(Br)n1
InChIInChI=1S/C11H14BrNO/c1-7(14)9-5-8(11(2,3)4)6-10(12)13-9/h5-6H,1-4H3
InChIKeyOOTOGFSIIZTTTR-UHFFFAOYSA-N
MW256.14 g/mol
LogP3.34
Rot. Bonds1

About 1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone

1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone (PubChem CID 139022532) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone
PubChem CID139022532
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone
SMILESCC(=O)c1cc(C(C)(C)C)cc(Br)n1
InChIInChI=1S/C11H14BrNO/c1-7(14)9-5-8(11(2,3)4)6-10(12)13-9/h5-6H,1-4H3
InChIKeyOOTOGFSIIZTTTR-UHFFFAOYSA-N
XLogP3.34
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 53.34
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-4-tert-butyl-2-pyridinyl)ethanone?
The IUPAC name of 1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone (CID 139022532) is 1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone?
The canonical SMILES for 1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone is CC(=O)c1cc(C(C)(C)C)cc(Br)n1.
What is the InChIKey of 1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone?
The InChIKey is OOTOGFSIIZTTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-7(14)9-5-8(11(2,3)4)6-10(12)13-9/h5-6H,1-4H3.
What are the key properties of 1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone?
1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone has a molecular weight of 256.14 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone is sourced from PubChem (CID 139022532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).