methyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate

C13H15NO2 — CID 123548823

IUPACmethyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#CCC(C)C)ccn1
InChIInChI=1S/C13H15NO2/c1-10(2)5-4-6-11-7-8-14-12(9-11)13(15)16-3/h7-10H,5H2,1-3H3
InChIKeyALRDZSUBAKPXEM-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.27
Rot. Bonds2

About methyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate

methyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate (PubChem CID 123548823) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate
PubChem CID123548823
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namemethyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#CCC(C)C)ccn1
InChIInChI=1S/C13H15NO2/c1-10(2)5-4-6-11-7-8-14-12(9-11)13(15)16-3/h7-10H,5H2,1-3H3
InChIKeyALRDZSUBAKPXEM-UHFFFAOYSA-N
XLogP2.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.27
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-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]pyridine-2-carboxylate
CID 69356303
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate
CID 170461193
methyl 4-methylpyridine-2-carboxylate
CID 10920693
disodium;methyl 4-fluoropyridine-2-carboxylate;dichloride
CID 172849137
methyl 4-aminopyridine-2-carboxylate
CID 3759117
4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170464379
methyl 4-pyridin-4-ylpyridine-2-carboxylate
CID 46317488
methyl 4-(sulfinylamino)pyridine-2-carboxylate
CID 129321367
dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
CID 155584054
methyl 4-(2-hydroxyethyl)pyridine-2-carboxylate
CID 15719002
methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate
CID 68534814
methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate
CID 66285396

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate (CID 123548823) is methyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate is COC(=O)c1cc(C#CCC(C)C)ccn1.
What is the InChIKey of methyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate?
The InChIKey is ALRDZSUBAKPXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10(2)5-4-6-11-7-8-14-12(9-11)13(15)16-3/h7-10H,5H2,1-3H3.
What are the key properties of methyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate?
methyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate is sourced from PubChem (CID 123548823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).