methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate

C16H13NO2 — CID 168984855

IUPACmethyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate
SMILESC#Cc1ccccc1-c1cc(C)ncc1C(=O)OC
InChIInChI=1S/C16H13NO2/c1-4-12-7-5-6-8-13(12)14-9-11(2)17-10-15(14)16(18)19-3/h1,5-10H,2-3H3
InChIKeyIHSHVFTZVOQFBS-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.82
Rot. Bonds2

About methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate

methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate (PubChem CID 168984855) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate
PubChem CID168984855
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Namemethyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate
SMILESC#Cc1ccccc1-c1cc(C)ncc1C(=O)OC
InChIInChI=1S/C16H13NO2/c1-4-12-7-5-6-8-13(12)14-9-11(2)17-10-15(14)16(18)19-3/h1,5-10H,2-3H3
InChIKeyIHSHVFTZVOQFBS-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 4-(4-chloro-2-fluorophenyl)-6-methylpyridine-3-carboxylate
CID 86695958
methyl 4-(2-chloro-6-methoxyphenyl)-6-methylpyridine-3-carboxylate
CID 166162954
methyl 4-iodo-6-methylpyridine-3-carboxylate
CID 166162841
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
methyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate
CID 166163179
4-(5-chloro-2-methoxycarbonylphenyl)-6-methylpyridine-3-carboxylic acid
CID 166163521
methyl 6-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)pyridine-3-carboxylate
CID 155353989
methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate
CID 22626064
methyl 2-bromo-3-ethynylbenzoate
CID 118078006
methyl 4-(2-cyclopropyl-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxylate
CID 166163037
methyl 5-ethynyl-2-methylpyridine-3-carboxylate
CID 129138244
6-methyl-4-phenylpyridine-3-carboxylic acid
CID 82113463

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate (CID 168984855) is methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate is C#Cc1ccccc1-c1cc(C)ncc1C(=O)OC.
What is the InChIKey of methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate?
The InChIKey is IHSHVFTZVOQFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-4-12-7-5-6-8-13(12)14-9-11(2)17-10-15(14)16(18)19-3/h1,5-10H,2-3H3.
What are the key properties of methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate?
methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-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 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 168984855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).