2-bromo-6-butan-2-ylquinoline

C13H14BrN — CID 102941166

IUPAC2-bromo-6-butan-2-ylquinoline
SMILESCCC(C)c1ccc2nc(Br)ccc2c1
InChIInChI=1S/C13H14BrN/c1-3-9(2)10-4-6-12-11(8-10)5-7-13(14)15-12/h4-9H,3H2,1-2H3
InChIKeyDAYFSICBUSJWSC-UHFFFAOYSA-N
MW264.17 g/mol
LogP4.51
Rot. Bonds2

About 2-bromo-6-butan-2-ylquinoline

2-bromo-6-butan-2-ylquinoline (PubChem CID 102941166) has the molecular formula C13H14BrN and a molecular weight of 264.17 g/mol. Its IUPAC name is 2-bromo-6-butan-2-ylquinoline.

Molecular Properties

Compound Name2-bromo-6-butan-2-ylquinoline
PubChem CID102941166
Molecular FormulaC13H14BrN
Molecular Weight264.17 g/mol
Exact Mass263.03
IUPAC Name2-bromo-6-butan-2-ylquinoline
SMILESCCC(C)c1ccc2nc(Br)ccc2c1
InChIInChI=1S/C13H14BrN/c1-3-9(2)10-4-6-12-11(8-10)5-7-13(14)15-12/h4-9H,3H2,1-2H3
InChIKeyDAYFSICBUSJWSC-UHFFFAOYSA-N
XLogP4.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-bromo-6-butan-2-ylquinoline?
The IUPAC name of 2-bromo-6-butan-2-ylquinoline (CID 102941166) is 2-bromo-6-butan-2-ylquinoline.
What is the SMILES notation for 2-bromo-6-butan-2-ylquinoline?
The canonical SMILES for 2-bromo-6-butan-2-ylquinoline is CCC(C)c1ccc2nc(Br)ccc2c1.
What is the InChIKey of 2-bromo-6-butan-2-ylquinoline?
The InChIKey is DAYFSICBUSJWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN/c1-3-9(2)10-4-6-12-11(8-10)5-7-13(14)15-12/h4-9H,3H2,1-2H3.
What are the key properties of 2-bromo-6-butan-2-ylquinoline?
2-bromo-6-butan-2-ylquinoline has a molecular weight of 264.17 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-butan-2-ylquinoline is sourced from PubChem (CID 102941166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).