5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine

C16H16ClN3O — CID 11023028

IUPAC5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESClc1ncc(OCC2CCN2)cc1/C=C/c1ccncc1
InChIInChI=1S/C16H16ClN3O/c17-16-13(2-1-12-3-6-18-7-4-12)9-15(10-20-16)21-11-14-5-8-19-14/h1-4,6-7,9-10,14,19H,5,8,11H2/b2-1+
InChIKeyDEXCLJHAWYGQJS-OWOJBTEDSA-N
MW301.78 g/mol
LogP3.04
Rot. Bonds5

About 5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine

5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine (PubChem CID 11023028) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine.

Molecular Properties

Compound Name5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine
PubChem CID11023028
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESClc1ncc(OCC2CCN2)cc1/C=C/c1ccncc1
InChIInChI=1S/C16H16ClN3O/c17-16-13(2-1-12-3-6-18-7-4-12)9-15(10-20-16)21-11-14-5-8-19-14/h1-4,6-7,9-10,14,19H,5,8,11H2/b2-1+
InChIKeyDEXCLJHAWYGQJS-OWOJBTEDSA-N
XLogP3.04
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine?
The IUPAC name of 5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine (CID 11023028) is 5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine.
What is the SMILES notation for 5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine?
The canonical SMILES for 5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine is Clc1ncc(OCC2CCN2)cc1/C=C/c1ccncc1.
What is the InChIKey of 5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine?
The InChIKey is DEXCLJHAWYGQJS-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-16-13(2-1-12-3-6-18-7-4-12)9-15(10-20-16)21-11-14-5-8-19-14/h1-4,6-7,9-10,14,19H,5,8,11H2/b2-1+.
What are the key properties of 5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine?
5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine has a molecular weight of 301.78 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-2-ylmethoxy)-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine is sourced from PubChem (CID 11023028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).