methyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate

C17H13NO3 — CID 86704719

IUPACmethyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)C#Cc2ccc(C)cc2)n1
InChIInChI=1S/C17H13NO3/c1-12-6-8-13(9-7-12)10-11-16(19)14-4-3-5-15(18-14)17(20)21-2/h3-9H,1-2H3
InChIKeyITZFMTUTMPSJFC-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.41
Rot. Bonds2

About methyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate

methyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate (PubChem CID 86704719) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate
PubChem CID86704719
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Namemethyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)C#Cc2ccc(C)cc2)n1
InChIInChI=1S/C17H13NO3/c1-12-6-8-13(9-7-12)10-11-16(19)14-4-3-5-15(18-14)17(20)21-2/h3-9H,1-2H3
InChIKeyITZFMTUTMPSJFC-UHFFFAOYSA-N
XLogP2.41
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-acetylpyridine-2-carboxylate
CID 11412711
methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate
CID 87563758
methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate
CID 91346041
methyl 6-[(5-methyl-2-pyridinyl)carbamoyl]pyridine-2-carboxylate
CID 47325772
methyl 4-(4-methylphenyl)-2-oxobut-3-ynoate
CID 118648351
3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
CID 122375602
methyl 6-[(2-bromo-4-methylphenyl)carbamoyl]pyridine-2-carboxylate
CID 3240614
1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate
CID 161351278
methyl 6-(iodomethyl)pyridine-2-carboxylate
CID 66524325
methyl 6-(3-aminoprop-1-ynyl)pyridine-2-carboxylate
CID 122241887
methyl 6-(methoxymethyl)pyridine-2-carboxylate
CID 58850086
methyl 6-(2-hydroxyethyl)pyridine-2-carboxylate
CID 55267203

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate (CID 86704719) is methyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate is COC(=O)c1cccc(C(=O)C#Cc2ccc(C)cc2)n1.
What is the InChIKey of methyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate?
The InChIKey is ITZFMTUTMPSJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-12-6-8-13(9-7-12)10-11-16(19)14-4-3-5-15(18-14)17(20)21-2/h3-9H,1-2H3.
What are the key properties of methyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate?
methyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate is sourced from PubChem (CID 86704719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).