ethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate

C10H8ClNO2 — CID 73355297

IUPACethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(Cl)nc1
InChIInChI=1S/C10H8ClNO2/c1-2-14-10(13)6-4-8-3-5-9(11)12-7-8/h3,5,7H,2H2,1H3
InChIKeyLLBTWDNOWAHGIQ-UHFFFAOYSA-N
MW209.63 g/mol
LogP1.65
Rot. Bonds1

About ethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate

ethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate (PubChem CID 73355297) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is ethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate
PubChem CID73355297
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Nameethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(Cl)nc1
InChIInChI=1S/C10H8ClNO2/c1-2-14-10(13)6-4-8-3-5-9(11)12-7-8/h3,5,7H,2H2,1H3
InChIKeyLLBTWDNOWAHGIQ-UHFFFAOYSA-N
XLogP1.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate 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 ethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate (CID 73355297) is ethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate is CCOC(=O)C#Cc1ccc(Cl)nc1.
What is the InChIKey of ethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate?
The InChIKey is LLBTWDNOWAHGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-2-14-10(13)6-4-8-3-5-9(11)12-7-8/h3,5,7H,2H2,1H3.
What are the key properties of ethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate?
ethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate has a molecular weight of 209.63 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-3-pyridinyl)prop-2-ynoate is sourced from PubChem (CID 73355297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).