methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate

C16H13NO2 — CID 144793747

IUPACmethyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate
SMILESC#Cc1cccc(-c2ccc(C)c(C(=O)OC)n2)c1
InChIInChI=1S/C16H13NO2/c1-4-12-6-5-7-13(10-12)14-9-8-11(2)15(17-14)16(18)19-3/h1,5-10H,2-3H3
InChIKeyAJANGQVFQRQZKJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.82
Rot. Bonds2

About methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate

methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate (PubChem CID 144793747) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate
PubChem CID144793747
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Namemethyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate
SMILESC#Cc1cccc(-c2ccc(C)c(C(=O)OC)n2)c1
InChIInChI=1S/C16H13NO2/c1-4-12-6-5-7-13(10-12)14-9-8-11(2)15(17-14)16(18)19-3/h1,5-10H,2-3H3
InChIKeyAJANGQVFQRQZKJ-UHFFFAOYSA-N
XLogP2.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.82
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 3-methyl-6-phenylpyridine-2-carboxylate
CID 118174962
6-(3-ethynylphenyl)-4-methylpyridine-2-carboxamide
CID 144793661
methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate
CID 145143106
methyl 4-ethynyl-2-methylbenzoate
CID 22125950
3-methyl-6-phenylpyridine-2-carboxylic acid
CID 71435914
6-(3-fluorophenyl)-3-methoxycarbonylpyridine-2-carboxylic acid
CID 97181116
2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide
CID 145143182
ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate
CID 169269843
methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate
CID 122539418
methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate
CID 103230665
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
methyl 4-amino-3-chloro-6-(3,4-dimethylphenyl)pyridine-2-carboxylate
CID 22677522

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate (CID 144793747) is methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate is C#Cc1cccc(-c2ccc(C)c(C(=O)OC)n2)c1.
What is the InChIKey of methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate?
The InChIKey is AJANGQVFQRQZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-4-12-6-5-7-13(10-12)14-9-8-11(2)15(17-14)16(18)19-3/h1,5-10H,2-3H3.
What are the key properties of methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate?
methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 144793747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).