4-(4-bromobut-1-enyl)-2,3-dichloropyridine

C9H8BrCl2N — CID 170498497

IUPAC4-(4-bromobut-1-enyl)-2,3-dichloropyridine
SMILESClc1nccc(C=CCCBr)c1Cl
InChIInChI=1S/C9H8BrCl2N/c10-5-2-1-3-7-4-6-13-9(12)8(7)11/h1,3-4,6H,2,5H2
InChIKeyLECVJNPAXLMFNC-UHFFFAOYSA-N
MW280.98 g/mol
LogP4.19
Rot. Bonds3

About 4-(4-bromobut-1-enyl)-2,3-dichloropyridine

4-(4-bromobut-1-enyl)-2,3-dichloropyridine (PubChem CID 170498497) has the molecular formula C9H8BrCl2N and a molecular weight of 280.98 g/mol. Its IUPAC name is 4-(4-bromobut-1-enyl)-2,3-dichloropyridine.

Molecular Properties

Compound Name4-(4-bromobut-1-enyl)-2,3-dichloropyridine
PubChem CID170498497
Molecular FormulaC9H8BrCl2N
Molecular Weight280.98 g/mol
Exact Mass278.92
IUPAC Name4-(4-bromobut-1-enyl)-2,3-dichloropyridine
SMILESClc1nccc(C=CCCBr)c1Cl
InChIInChI=1S/C9H8BrCl2N/c10-5-2-1-3-7-4-6-13-9(12)8(7)11/h1,3-4,6H,2,5H2
InChIKeyLECVJNPAXLMFNC-UHFFFAOYSA-N
XLogP4.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.98
LogP ≤ 54.19
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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Related Compounds

3-(4-bromobut-1-enyl)-2,6-dichloropyridine
CID 170497191
3-(4-bromobut-1-enyl)pyridin-2-amine
CID 79603279
1-(4-bromobut-1-enyl)-3-chloro-2,4-difluorobenzene
CID 170497258
5-bromo-4-(4-bromobut-1-enyl)-2-chloropyridine
CID 170498502
3-(4-bromobut-1-enyl)-2-chloro-5-(trifluoromethyl)pyridine
CID 170498064
5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine
CID 170497235
4-bromo-1-(4-bromobut-1-enyl)-2-chlorobenzene
CID 170498473
4-(4-bromobut-1-enyl)pyrimidin-2-amine
CID 170496985
3-(4-bromobut-1-enyl)-2-(trifluoromethyl)pyridine
CID 170497810
methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate
CID 169479779
1-(4-bromobut-1-enyl)-2-ethylbenzene
CID 170497012
1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene
CID 130593466

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-enyl)-2,3-dichloropyridine?
The IUPAC name of 4-(4-bromobut-1-enyl)-2,3-dichloropyridine (CID 170498497) is 4-(4-bromobut-1-enyl)-2,3-dichloropyridine.
What is the SMILES notation for 4-(4-bromobut-1-enyl)-2,3-dichloropyridine?
The canonical SMILES for 4-(4-bromobut-1-enyl)-2,3-dichloropyridine is Clc1nccc(C=CCCBr)c1Cl.
What is the InChIKey of 4-(4-bromobut-1-enyl)-2,3-dichloropyridine?
The InChIKey is LECVJNPAXLMFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2N/c10-5-2-1-3-7-4-6-13-9(12)8(7)11/h1,3-4,6H,2,5H2.
What are the key properties of 4-(4-bromobut-1-enyl)-2,3-dichloropyridine?
4-(4-bromobut-1-enyl)-2,3-dichloropyridine has a molecular weight of 280.98 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-enyl)-2,3-dichloropyridine is sourced from PubChem (CID 170498497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).