2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine

C13H17ClN2O — CID 22961888

IUPAC2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine
SMILESC=CCc1cc(OC[C@@H]2CCN2C)cnc1Cl
InChIInChI=1S/C13H17ClN2O/c1-3-4-10-7-12(8-15-13(10)14)17-9-11-5-6-16(11)2/h3,7-8,11H,1,4-6,9H2,2H3/t11-/m0/s1
InChIKeyXMKSMECRKAGNQA-NSHDSACASA-N
MW252.74 g/mol
LogP2.55
Rot. Bonds5

About 2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine

2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine (PubChem CID 22961888) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine.

Molecular Properties

Compound Name2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine
PubChem CID22961888
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine
SMILESC=CCc1cc(OC[C@@H]2CCN2C)cnc1Cl
InChIInChI=1S/C13H17ClN2O/c1-3-4-10-7-12(8-15-13(10)14)17-9-11-5-6-16(11)2/h3,7-8,11H,1,4-6,9H2,2H3/t11-/m0/s1
InChIKeyXMKSMECRKAGNQA-NSHDSACASA-N
XLogP2.55
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine?
The IUPAC name of 2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine (CID 22961888) is 2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine.
What is the SMILES notation for 2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine?
The canonical SMILES for 2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine is C=CCc1cc(OC[C@@H]2CCN2C)cnc1Cl.
What is the InChIKey of 2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine?
The InChIKey is XMKSMECRKAGNQA-NSHDSACASA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-3-4-10-7-12(8-15-13(10)14)17-9-11-5-6-16(11)2/h3,7-8,11H,1,4-6,9H2,2H3/t11-/m0/s1.
What are the key properties of 2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine?
2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine has a molecular weight of 252.74 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-prop-2-enylpyridine is sourced from PubChem (CID 22961888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).