ethyl 3-pyridin-3-ylprop-2-ynoate

C10H9NO2 — CID 2784047

IUPACethyl 3-pyridin-3-ylprop-2-ynoate
SMILESCCOC(=O)C#Cc1cccnc1
InChIInChI=1S/C10H9NO2/c1-2-13-10(12)6-5-9-4-3-7-11-8-9/h3-4,7-8H,2H2,1H3
InChIKeyCCSGBVGBVULUAC-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.00
Rot. Bonds1

About ethyl 3-pyridin-3-ylprop-2-ynoate

ethyl 3-pyridin-3-ylprop-2-ynoate (PubChem CID 2784047) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is ethyl 3-pyridin-3-ylprop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-pyridin-3-ylprop-2-ynoate
PubChem CID2784047
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Nameethyl 3-pyridin-3-ylprop-2-ynoate
SMILESCCOC(=O)C#Cc1cccnc1
InChIInChI=1S/C10H9NO2/c1-2-13-10(12)6-5-9-4-3-7-11-8-9/h3-4,7-8H,2H2,1H3
InChIKeyCCSGBVGBVULUAC-UHFFFAOYSA-N
XLogP1.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-3-ylprop-2-ynoate?
The IUPAC name of ethyl 3-pyridin-3-ylprop-2-ynoate (CID 2784047) is ethyl 3-pyridin-3-ylprop-2-ynoate.
What is the SMILES notation for ethyl 3-pyridin-3-ylprop-2-ynoate?
The canonical SMILES for ethyl 3-pyridin-3-ylprop-2-ynoate is CCOC(=O)C#Cc1cccnc1.
What is the InChIKey of ethyl 3-pyridin-3-ylprop-2-ynoate?
The InChIKey is CCSGBVGBVULUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-2-13-10(12)6-5-9-4-3-7-11-8-9/h3-4,7-8H,2H2,1H3.
What are the key properties of ethyl 3-pyridin-3-ylprop-2-ynoate?
ethyl 3-pyridin-3-ylprop-2-ynoate has a molecular weight of 175.19 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyridin-3-ylprop-2-ynoate is sourced from PubChem (CID 2784047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).