methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate

C11H9NO2 — CID 175221473

IUPACmethyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate
SMILESC#Cc1ccc(C=CC(=O)OC)nc1
InChIInChI=1S/C11H9NO2/c1-3-9-4-5-10(12-8-9)6-7-11(13)14-2/h1,4-8H,2H3
InChIKeyAEFAPHGUXAIGEY-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.25
Rot. Bonds2

About methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate

methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate (PubChem CID 175221473) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate
PubChem CID175221473
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Namemethyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate
SMILESC#Cc1ccc(C=CC(=O)OC)nc1
InChIInChI=1S/C11H9NO2/c1-3-9-4-5-10(12-8-9)6-7-11(13)14-2/h1,4-8H,2H3
InChIKeyAEFAPHGUXAIGEY-UHFFFAOYSA-N
XLogP1.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate 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 methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate?
The IUPAC name of methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate (CID 175221473) is methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate is C#Cc1ccc(C=CC(=O)OC)nc1.
What is the InChIKey of methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate?
The InChIKey is AEFAPHGUXAIGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-3-9-4-5-10(12-8-9)6-7-11(13)14-2/h1,4-8H,2H3.
What are the key properties of methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate?
methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate has a molecular weight of 187.20 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 175221473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).