ethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate

C11H11NO3 — CID 130543278

IUPACethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cccnc1OC
InChIInChI=1S/C11H11NO3/c1-3-15-10(13)7-6-9-5-4-8-12-11(9)14-2/h4-5,8H,3H2,1-2H3
InChIKeyONTMIAHQJKYNGR-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.00
Rot. Bonds2

About ethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate

ethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate (PubChem CID 130543278) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is ethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate
PubChem CID130543278
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Nameethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cccnc1OC
InChIInChI=1S/C11H11NO3/c1-3-15-10(13)7-6-9-5-4-8-12-11(9)14-2/h4-5,8H,3H2,1-2H3
InChIKeyONTMIAHQJKYNGR-UHFFFAOYSA-N
XLogP1.00
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-methoxy-3-pyridinyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate (CID 130543278) is ethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate is CCOC(=O)C#Cc1cccnc1OC.
What is the InChIKey of ethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate?
The InChIKey is ONTMIAHQJKYNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-3-15-10(13)7-6-9-5-4-8-12-11(9)14-2/h4-5,8H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate?
ethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate has a molecular weight of 205.21 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate is sourced from PubChem (CID 130543278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).