2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine

C12H13ClN2O — CID 18459021

IUPAC2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine
SMILESC#Cc1cc(OCC2CCCN2)cnc1Cl
InChIInChI=1S/C12H13ClN2O/c1-2-9-6-11(7-15-12(9)13)16-8-10-4-3-5-14-10/h1,6-7,10,14H,3-5,8H2
InChIKeyWVDMDZKUVXWTQA-UHFFFAOYSA-N
MW236.70 g/mol
LogP1.85
Rot. Bonds3

About 2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine

2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine (PubChem CID 18459021) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine.

Molecular Properties

Compound Name2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine
PubChem CID18459021
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine
SMILESC#Cc1cc(OCC2CCCN2)cnc1Cl
InChIInChI=1S/C12H13ClN2O/c1-2-9-6-11(7-15-12(9)13)16-8-10-4-3-5-14-10/h1,6-7,10,14H,3-5,8H2
InChIKeyWVDMDZKUVXWTQA-UHFFFAOYSA-N
XLogP1.85
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine?
The IUPAC name of 2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine (CID 18459021) is 2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine.
What is the SMILES notation for 2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine?
The canonical SMILES for 2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine is C#Cc1cc(OCC2CCCN2)cnc1Cl.
What is the InChIKey of 2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine?
The InChIKey is WVDMDZKUVXWTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-2-9-6-11(7-15-12(9)13)16-8-10-4-3-5-14-10/h1,6-7,10,14H,3-5,8H2.
What are the key properties of 2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine?
2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine has a molecular weight of 236.70 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethynyl-5-(pyrrolidin-2-ylmethoxy)pyridine is sourced from PubChem (CID 18459021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).