5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine

C21H24Cl2N4 — CID 87271213

IUPAC5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine
SMILESCN1CC(/C=C/c2ccc(Cl)nc2)C1.Clc1ccc(/C=C/C2CNC2)cn1
InChIInChI=1S/C11H13ClN2.C10H11ClN2/c1-14-7-10(8-14)3-2-9-4-5-11(12)13-6-9;11-10-4-3-8(7-13-10)1-2-9-5-12-6-9/h2-6,10H,7-8H2,1H3;1-4,7,9,12H,5-6H2/b3-2+;2-1+
InChIKeyQWDZAVUVPHOLTI-NUMLHYQUSA-N
MW403.36 g/mol
LogP4.28
Rot. Bonds4

About 5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine

5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine (PubChem CID 87271213) has the molecular formula C21H24Cl2N4 and a molecular weight of 403.36 g/mol. Its IUPAC name is 5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine.

Molecular Properties

Compound Name5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine
PubChem CID87271213
Molecular FormulaC21H24Cl2N4
Molecular Weight403.36 g/mol
Exact Mass402.14
IUPAC Name5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine
SMILESCN1CC(/C=C/c2ccc(Cl)nc2)C1.Clc1ccc(/C=C/C2CNC2)cn1
InChIInChI=1S/C11H13ClN2.C10H11ClN2/c1-14-7-10(8-14)3-2-9-4-5-11(12)13-6-9;11-10-4-3-8(7-13-10)1-2-9-5-12-6-9/h2-6,10H,7-8H2,1H3;1-4,7,9,12H,5-6H2/b3-2+;2-1+
InChIKeyQWDZAVUVPHOLTI-NUMLHYQUSA-N
XLogP4.28
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-5-[(E)-2-piperidin-4-ylethenyl]pyridine
CID 10421135
5-[2-(azetidin-3-yl)ethenyl]pyrimidine;2-chloro-5-[2-(1-methylpiperidin-4-yl)ethenyl]pyridine;2-chloro-5-(2-piperidin-4-ylethenyl)pyridine;3-(cyclopropylmethoxy)-5-[2-(1-methylpiperidin-4-yl)ethenyl]pyridine;3-(cyclopropylmethoxy)-5-(2-piperidin-4-ylethenyl)pyridine
CID 173145418
2-chloro-5-[(E)-prop-1-enyl]pyridine
CID 56977601
2-chloro-3-[2-(1-methylazetidin-3-yl)ethenyl]pyridine
CID 91204205
(E)-3-(6-chloro-3-pyridinyl)prop-2-en-1-ol
CID 10725825
3-(6-chloro-3-pyridinyl)-N,N-dimethylprop-2-enamide
CID 87138561
(Z)-3-(6-chloro-3-pyridinyl)prop-2-enamide
CID 55267916
2-chloro-5-ethenylpyridine;ethane
CID 143380125
3-(6-chloro-3-pyridinyl)-1-methylpiperazine
CID 131537539
tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 91411013
5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66241922
4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol
CID 170477762

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine?
The IUPAC name of 5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine (CID 87271213) is 5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine.
What is the SMILES notation for 5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine?
The canonical SMILES for 5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine is CN1CC(/C=C/c2ccc(Cl)nc2)C1.Clc1ccc(/C=C/C2CNC2)cn1.
What is the InChIKey of 5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine?
The InChIKey is QWDZAVUVPHOLTI-NUMLHYQUSA-N. The full InChI is InChI=1S/C11H13ClN2.C10H11ClN2/c1-14-7-10(8-14)3-2-9-4-5-11(12)13-6-9;11-10-4-3-8(7-13-10)1-2-9-5-12-6-9/h2-6,10H,7-8H2,1H3;1-4,7,9,12H,5-6H2/b3-2+;2-1+.
What are the key properties of 5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine?
5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine has a molecular weight of 403.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(azetidin-3-yl)ethenyl]-2-chloropyridine;2-chloro-5-[(E)-2-(1-methylazetidin-3-yl)ethenyl]pyridine is sourced from PubChem (CID 87271213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).