ethyl 2-ethynyl-2H-pyridine-1-carboxylate

C10H11NO2 — CID 15183299

IUPACethyl 2-ethynyl-2H-pyridine-1-carboxylate
SMILESC#CC1C=CC=CN1C(=O)OCC
InChIInChI=1S/C10H11NO2/c1-3-9-7-5-6-8-11(9)10(12)13-4-2/h1,5-9H,4H2,2H3
InChIKeyLXAUJPAMFZJDJH-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.53
Rot. Bonds1

About ethyl 2-ethynyl-2H-pyridine-1-carboxylate

ethyl 2-ethynyl-2H-pyridine-1-carboxylate (PubChem CID 15183299) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is ethyl 2-ethynyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethynyl-2H-pyridine-1-carboxylate
PubChem CID15183299
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Nameethyl 2-ethynyl-2H-pyridine-1-carboxylate
SMILESC#CC1C=CC=CN1C(=O)OCC
InChIInChI=1S/C10H11NO2/c1-3-9-7-5-6-8-11(9)10(12)13-4-2/h1,5-9H,4H2,2H3
InChIKeyLXAUJPAMFZJDJH-UHFFFAOYSA-N
XLogP1.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-ethynyl-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 2-ethynyl-2H-pyridine-1-carboxylate (CID 15183299) is ethyl 2-ethynyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 2-ethynyl-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 2-ethynyl-2H-pyridine-1-carboxylate is C#CC1C=CC=CN1C(=O)OCC.
What is the InChIKey of ethyl 2-ethynyl-2H-pyridine-1-carboxylate?
The InChIKey is LXAUJPAMFZJDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-3-9-7-5-6-8-11(9)10(12)13-4-2/h1,5-9H,4H2,2H3.
What are the key properties of ethyl 2-ethynyl-2H-pyridine-1-carboxylate?
ethyl 2-ethynyl-2H-pyridine-1-carboxylate has a molecular weight of 177.20 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethynyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 15183299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).