5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine

C11H12BrN — CID 144914180

IUPAC5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine
SMILESC=CC/C=C/c1cc(Br)cnc1C
InChIInChI=1S/C11H12BrN/c1-3-4-5-6-10-7-11(12)8-13-9(10)2/h3,5-8H,1,4H2,2H3/b6-5+
InChIKeyPUILHSRRVFRZKT-AATRIKPKSA-N
MW238.13 g/mol
LogP3.74
Rot. Bonds3

About 5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine

5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine (PubChem CID 144914180) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine
PubChem CID144914180
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine
SMILESC=CC/C=C/c1cc(Br)cnc1C
InChIInChI=1S/C11H12BrN/c1-3-4-5-6-10-7-11(12)8-13-9(10)2/h3,5-8H,1,4H2,2H3/b6-5+
InChIKeyPUILHSRRVFRZKT-AATRIKPKSA-N
XLogP3.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine?
The IUPAC name of 5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine (CID 144914180) is 5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine.
What is the SMILES notation for 5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine?
The canonical SMILES for 5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine is C=CC/C=C/c1cc(Br)cnc1C.
What is the InChIKey of 5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine?
The InChIKey is PUILHSRRVFRZKT-AATRIKPKSA-N. The full InChI is InChI=1S/C11H12BrN/c1-3-4-5-6-10-7-11(12)8-13-9(10)2/h3,5-8H,1,4H2,2H3/b6-5+.
What are the key properties of 5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine?
5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine has a molecular weight of 238.13 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[(1E)-penta-1,4-dienyl]pyridine is sourced from PubChem (CID 144914180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).