methyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate

C12H13NO3 — CID 170469567

IUPACmethyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(OC)nc1C
InChIInChI=1S/C12H13NO3/c1-9-10(5-4-6-12(14)16-3)7-8-11(13-9)15-2/h7-8H,6H2,1-3H3
InChIKeyIKRIXEAVSOFGNF-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.31
Rot. Bonds2

About methyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate

methyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate (PubChem CID 170469567) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate
PubChem CID170469567
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(OC)nc1C
InChIInChI=1S/C12H13NO3/c1-9-10(5-4-6-12(14)16-3)7-8-11(13-9)15-2/h7-8H,6H2,1-3H3
InChIKeyIKRIXEAVSOFGNF-UHFFFAOYSA-N
XLogP1.31
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.31
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 4-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynoate
CID 170469155
methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
CID 170468980
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
CID 170469513
methyl 4-(2,3-diaminophenyl)but-3-ynoate
CID 170469113
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
methyl 4-[2-(hydrazinecarbonyl)-4-methoxyphenyl]but-3-ynoate
CID 170470349
methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate
CID 170468907
methyl 4-(6-methylpyridazin-3-yl)but-3-ynoate
CID 170468903
methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170470056
methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
CID 170470523
methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470359

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate?
The IUPAC name of methyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate (CID 170469567) is methyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate?
The canonical SMILES for methyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate is COC(=O)CC#Cc1ccc(OC)nc1C.
What is the InChIKey of methyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate?
The InChIKey is IKRIXEAVSOFGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9-10(5-4-6-12(14)16-3)7-8-11(13-9)15-2/h7-8H,6H2,1-3H3.
What are the key properties of methyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate?
methyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate has a molecular weight of 219.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate is sourced from PubChem (CID 170469567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).