2-bromo-1-butyl-2H-pyridine

C9H14BrN — CID 141124645

IUPAC2-bromo-1-butyl-2H-pyridine
SMILESCCCCN1C=CC=CC1Br
InChIInChI=1S/C9H14BrN/c1-2-3-7-11-8-5-4-6-9(11)10/h4-6,8-9H,2-3,7H2,1H3
InChIKeyNHJBUUQPFWPZDY-UHFFFAOYSA-N
MW216.12 g/mol
LogP2.89
Rot. Bonds3

About 2-bromo-1-butyl-2H-pyridine

2-bromo-1-butyl-2H-pyridine (PubChem CID 141124645) has the molecular formula C9H14BrN and a molecular weight of 216.12 g/mol. Its IUPAC name is 2-bromo-1-butyl-2H-pyridine.

Molecular Properties

Compound Name2-bromo-1-butyl-2H-pyridine
PubChem CID141124645
Molecular FormulaC9H14BrN
Molecular Weight216.12 g/mol
Exact Mass215.03
IUPAC Name2-bromo-1-butyl-2H-pyridine
SMILESCCCCN1C=CC=CC1Br
InChIInChI=1S/C9H14BrN/c1-2-3-7-11-8-5-4-6-9(11)10/h4-6,8-9H,2-3,7H2,1H3
InChIKeyNHJBUUQPFWPZDY-UHFFFAOYSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-butyl-2H-pyridine?
The IUPAC name of 2-bromo-1-butyl-2H-pyridine (CID 141124645) is 2-bromo-1-butyl-2H-pyridine.
What is the SMILES notation for 2-bromo-1-butyl-2H-pyridine?
The canonical SMILES for 2-bromo-1-butyl-2H-pyridine is CCCCN1C=CC=CC1Br.
What is the InChIKey of 2-bromo-1-butyl-2H-pyridine?
The InChIKey is NHJBUUQPFWPZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN/c1-2-3-7-11-8-5-4-6-9(11)10/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of 2-bromo-1-butyl-2H-pyridine?
2-bromo-1-butyl-2H-pyridine has a molecular weight of 216.12 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-butyl-2H-pyridine is sourced from PubChem (CID 141124645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).