6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene

C15H20BrN3O — CID 167449145

IUPAC6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene
SMILESC=C.CN(C)/C=C(/Br)c1cc(N2CCC2)ncc1C=O
InChIInChI=1S/C13H16BrN3O.C2H4/c1-16(2)8-12(14)11-6-13(17-4-3-5-17)15-7-10(11)9-18;1-2/h6-9H,3-5H2,1-2H3;1-2H2/b12-8+;
InChIKeyQBAFFDYKBPLHBZ-MXZHIVQLSA-N
MW338.25 g/mol
LogP3.16
Rot. Bonds4

About 6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene

6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene (PubChem CID 167449145) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene.

Molecular Properties

Compound Name6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene
PubChem CID167449145
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene
SMILESC=C.CN(C)/C=C(/Br)c1cc(N2CCC2)ncc1C=O
InChIInChI=1S/C13H16BrN3O.C2H4/c1-16(2)8-12(14)11-6-13(17-4-3-5-17)15-7-10(11)9-18;1-2/h6-9H,3-5H2,1-2H3;1-2H2/b12-8+;
InChIKeyQBAFFDYKBPLHBZ-MXZHIVQLSA-N
XLogP3.16
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene?
The IUPAC name of 6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene (CID 167449145) is 6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene.
What is the SMILES notation for 6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene?
The canonical SMILES for 6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene is C=C.CN(C)/C=C(/Br)c1cc(N2CCC2)ncc1C=O.
What is the InChIKey of 6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene?
The InChIKey is QBAFFDYKBPLHBZ-MXZHIVQLSA-N. The full InChI is InChI=1S/C13H16BrN3O.C2H4/c1-16(2)8-12(14)11-6-13(17-4-3-5-17)15-7-10(11)9-18;1-2/h6-9H,3-5H2,1-2H3;1-2H2/b12-8+;.
What are the key properties of 6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene?
6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene has a molecular weight of 338.25 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-4-[(E)-1-bromo-2-(dimethylamino)ethenyl]pyridine-3-carbaldehyde;ethene is sourced from PubChem (CID 167449145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).