5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine

C9H8Br2ClN — CID 170498502

IUPAC5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine
SMILESClc1cc(C=CCCBr)c(Br)cn1
InChIInChI=1S/C9H8Br2ClN/c10-4-2-1-3-7-5-9(12)13-6-8(7)11/h1,3,5-6H,2,4H2
InChIKeyOOWQUAIEIBQYMZ-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.30
Rot. Bonds3

About 5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine

5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine (PubChem CID 170498502) has the molecular formula C9H8Br2ClN and a molecular weight of 325.43 g/mol. Its IUPAC name is 5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine.

Molecular Properties

Compound Name5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine
PubChem CID170498502
Molecular FormulaC9H8Br2ClN
Molecular Weight325.43 g/mol
Exact Mass322.87
IUPAC Name5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine
SMILESClc1cc(C=CCCBr)c(Br)cn1
InChIInChI=1S/C9H8Br2ClN/c10-4-2-1-3-7-5-9(12)13-6-8(7)11/h1,3,5-6H,2,4H2
InChIKeyOOWQUAIEIBQYMZ-UHFFFAOYSA-N
XLogP4.30
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine?
The IUPAC name of 5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine (CID 170498502) is 5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine.
What is the SMILES notation for 5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine?
The canonical SMILES for 5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine is Clc1cc(C=CCCBr)c(Br)cn1.
What is the InChIKey of 5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine?
The InChIKey is OOWQUAIEIBQYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2ClN/c10-4-2-1-3-7-5-9(12)13-6-8(7)11/h1,3,5-6H,2,4H2.
What are the key properties of 5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine?
5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine has a molecular weight of 325.43 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine is sourced from PubChem (CID 170498502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).