methyl 5-ethynyl-2-methylpyridine-3-carboxylate

C10H9NO2 — CID 129138244

IUPACmethyl 5-ethynyl-2-methylpyridine-3-carboxylate
SMILESC#Cc1cnc(C)c(C(=O)OC)c1
InChIInChI=1S/C10H9NO2/c1-4-8-5-9(10(12)13-3)7(2)11-6-8/h1,5-6H,2-3H3
InChIKeyBYDHKDPKNJQWCH-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.16
Rot. Bonds1

About methyl 5-ethynyl-2-methylpyridine-3-carboxylate

methyl 5-ethynyl-2-methylpyridine-3-carboxylate (PubChem CID 129138244) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is methyl 5-ethynyl-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethynyl-2-methylpyridine-3-carboxylate
PubChem CID129138244
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Namemethyl 5-ethynyl-2-methylpyridine-3-carboxylate
SMILESC#Cc1cnc(C)c(C(=O)OC)c1
InChIInChI=1S/C10H9NO2/c1-4-8-5-9(10(12)13-3)7(2)11-6-8/h1,5-6H,2-3H3
InChIKeyBYDHKDPKNJQWCH-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
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

methyl 2-chloro-5-ethynylbenzoate
CID 86595910
methyl 4-ethynyl-2-methylbenzoate
CID 22125950
methyl 5-ethynylpyridine-2-carboxylate
CID 568567
methyl 5-ethynyl-2,3-difluorobenzoate
CID 167715251
ethyl 5-cyano-2-methylpyridine-3-carboxylate
CID 14898892
1-(5-ethynyl-2-fluoro-3-pyridinyl)ethanone
CID 74788233
5-ethynyl-2-fluoropyridine-3-carboxylic acid
CID 74892269
methyl 4-chloro-5,6-dimethylpyridine-3-carboxylate
CID 154578056
methyl 2-methylpyridine-3-carboxylate
CID 7015327
5-methoxycarbonyl-2,6-dimethylpyridine-3-carboxylic acid
CID 68669960
methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate
CID 168984855
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethynyl-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 5-ethynyl-2-methylpyridine-3-carboxylate (CID 129138244) is methyl 5-ethynyl-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-ethynyl-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-ethynyl-2-methylpyridine-3-carboxylate is C#Cc1cnc(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-ethynyl-2-methylpyridine-3-carboxylate?
The InChIKey is BYDHKDPKNJQWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-4-8-5-9(10(12)13-3)7(2)11-6-8/h1,5-6H,2-3H3.
What are the key properties of methyl 5-ethynyl-2-methylpyridine-3-carboxylate?
methyl 5-ethynyl-2-methylpyridine-3-carboxylate has a molecular weight of 175.19 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethynyl-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 129138244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).