5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine

C15H18BrClN2O — CID 165117467

IUPAC5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine
SMILESC/C=C(/Br)c1cc(Cl)ncc1/C(=C/CC)OC1CNC1
InChIInChI=1S/C15H18BrClN2O/c1-3-5-14(20-10-7-18-8-10)12-9-19-15(17)6-11(12)13(16)4-2/h4-6,9-10,18H,3,7-8H2,1-2H3/b13-4+,14-5-
InChIKeyHVRDASYMNBVPJI-ZKLBKWRNSA-N
MW357.68 g/mol
LogP4.23
Rot. Bonds5

About 5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine

5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine (PubChem CID 165117467) has the molecular formula C15H18BrClN2O and a molecular weight of 357.68 g/mol. Its IUPAC name is 5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine.

Molecular Properties

Compound Name5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine
PubChem CID165117467
Molecular FormulaC15H18BrClN2O
Molecular Weight357.68 g/mol
Exact Mass356.03
IUPAC Name5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine
SMILESC/C=C(/Br)c1cc(Cl)ncc1/C(=C/CC)OC1CNC1
InChIInChI=1S/C15H18BrClN2O/c1-3-5-14(20-10-7-18-8-10)12-9-19-15(17)6-11(12)13(16)4-2/h4-6,9-10,18H,3,7-8H2,1-2H3/b13-4+,14-5-
InChIKeyHVRDASYMNBVPJI-ZKLBKWRNSA-N
XLogP4.23
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine?
The IUPAC name of 5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine (CID 165117467) is 5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine.
What is the SMILES notation for 5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine?
The canonical SMILES for 5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine is C/C=C(/Br)c1cc(Cl)ncc1/C(=C/CC)OC1CNC1.
What is the InChIKey of 5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine?
The InChIKey is HVRDASYMNBVPJI-ZKLBKWRNSA-N. The full InChI is InChI=1S/C15H18BrClN2O/c1-3-5-14(20-10-7-18-8-10)12-9-19-15(17)6-11(12)13(16)4-2/h4-6,9-10,18H,3,7-8H2,1-2H3/b13-4+,14-5-.
What are the key properties of 5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine?
5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine has a molecular weight of 357.68 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-(azetidin-3-yloxy)but-1-enyl]-4-[(E)-1-bromoprop-1-enyl]-2-chloropyridine is sourced from PubChem (CID 165117467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).