5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine

C9H8ClFN4 — CID 170485000

IUPAC5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine
SMILES[N-]=[N+]=NCCC=Cc1cnc(Cl)c(F)c1
InChIInChI=1S/C9H8ClFN4/c10-9-8(11)5-7(6-13-9)3-1-2-4-14-15-12/h1,3,5-6H,2,4H2
InChIKeyIWCGNMREYJGVBE-UHFFFAOYSA-N
MW226.64 g/mol
LogP3.59
Rot. Bonds4

About 5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine

5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine (PubChem CID 170485000) has the molecular formula C9H8ClFN4 and a molecular weight of 226.64 g/mol. Its IUPAC name is 5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine.

Molecular Properties

Compound Name5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine
PubChem CID170485000
Molecular FormulaC9H8ClFN4
Molecular Weight226.64 g/mol
Exact Mass226.04
IUPAC Name5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine
SMILES[N-]=[N+]=NCCC=Cc1cnc(Cl)c(F)c1
InChIInChI=1S/C9H8ClFN4/c10-9-8(11)5-7(6-13-9)3-1-2-4-14-15-12/h1,3,5-6H,2,4H2
InChIKeyIWCGNMREYJGVBE-UHFFFAOYSA-N
XLogP3.59
TPSA61.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine?
The IUPAC name of 5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine (CID 170485000) is 5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine.
What is the SMILES notation for 5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine?
The canonical SMILES for 5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine is [N-]=[N+]=NCCC=Cc1cnc(Cl)c(F)c1.
What is the InChIKey of 5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine?
The InChIKey is IWCGNMREYJGVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4/c10-9-8(11)5-7(6-13-9)3-1-2-4-14-15-12/h1,3,5-6H,2,4H2.
What are the key properties of 5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine?
5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine has a molecular weight of 226.64 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine is sourced from PubChem (CID 170485000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).