methyl 5-ethynylpyridine-2-carboxylate

C9H7NO2 — CID 568567

IUPACmethyl 5-ethynylpyridine-2-carboxylate
SMILESC#Cc1ccc(C(=O)OC)nc1
InChIInChI=1S/C9H7NO2/c1-3-7-4-5-8(10-6-7)9(11)12-2/h1,4-6H,2H3
InChIKeyPGYCVRHIHIYNBF-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.85
Rot. Bonds1

About methyl 5-ethynylpyridine-2-carboxylate

methyl 5-ethynylpyridine-2-carboxylate (PubChem CID 568567) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is methyl 5-ethynylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethynylpyridine-2-carboxylate
PubChem CID568567
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Namemethyl 5-ethynylpyridine-2-carboxylate
SMILESC#Cc1ccc(C(=O)OC)nc1
InChIInChI=1S/C9H7NO2/c1-3-7-4-5-8(10-6-7)9(11)12-2/h1,4-6H,2H3
InChIKeyPGYCVRHIHIYNBF-UHFFFAOYSA-N
XLogP0.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-N-hydroxypyridine-2-carboxamide
CID 74892605
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
methyl 5-(prop-2-ynylamino)pyridine-2-carboxylate
CID 15079356
carbon dioxide;methyl 5-methylpyridine-2-carboxylate
CID 157165111
methyl 5-chloropyridine-2-carboxylate
CID 11298216
methyl 5-bromopyridine-2-carboxylate
CID 7016458
methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate
CID 90103011
methyl 4-ethynylbenzoate
CID 640163
ethane;methyl 5-bromopyridine-2-carboxylate
CID 143416930
methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate
CID 175221473
methyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate
CID 151341903
methyl 5-(hydroxymethyl)pyridine-2-carboxylate
CID 18974051

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethynylpyridine-2-carboxylate?
The IUPAC name of methyl 5-ethynylpyridine-2-carboxylate (CID 568567) is methyl 5-ethynylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-ethynylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-ethynylpyridine-2-carboxylate is C#Cc1ccc(C(=O)OC)nc1.
What is the InChIKey of methyl 5-ethynylpyridine-2-carboxylate?
The InChIKey is PGYCVRHIHIYNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-3-7-4-5-8(10-6-7)9(11)12-2/h1,4-6H,2H3.
What are the key properties of methyl 5-ethynylpyridine-2-carboxylate?
methyl 5-ethynylpyridine-2-carboxylate has a molecular weight of 161.16 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethynylpyridine-2-carboxylate is sourced from PubChem (CID 568567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).