methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate

C12H15NO2 — CID 135085469

IUPACmethyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate
SMILESCCCC#CC1C=CC=CN1C(=O)OC
InChIInChI=1S/C12H15NO2/c1-3-4-5-8-11-9-6-7-10-13(11)12(14)15-2/h6-7,9-11H,3-4H2,1-2H3
InChIKeyMBGWIBJSJBMMHE-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.31
Rot. Bonds1

About methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate

methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate (PubChem CID 135085469) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate
PubChem CID135085469
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate
SMILESCCCC#CC1C=CC=CN1C(=O)OC
InChIInChI=1S/C12H15NO2/c1-3-4-5-8-11-9-6-7-10-13(11)12(14)15-2/h6-7,9-11H,3-4H2,1-2H3
InChIKeyMBGWIBJSJBMMHE-UHFFFAOYSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-trimethylsilylethynyl)-2H-pyridine-1-carboxylate
CID 12853371
methyl 6-methyl-2-(2-trimethylsilylethynyl)-2H-pyridine-1-carboxylate
CID 12853373
1(2h)-Pyridinecarboxylic acid,2-(2-propenyl)-,methyl ester
CID 13382552
methyl 3-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382558
methyl 2-methyl-2H-pyridine-1-carboxylate
CID 12853358
methyl 2-ethylpyridine-1(2H)-carboxylate
CID 12853359
(r,s)-2-Vinyl-2h-pyridine-1-carboxylic acid methyl ester
CID 12853365
methyl 5-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382559
1-chloroethyl 2-ethynyl-1(2H)-pyridinecarboxylate
CID 15183291
ethyl 2-(2-trimethylsilylethynyl)-2H-pyridine-1-carboxylate
CID 24812908
ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate
CID 24813164
Ethyl-1-methoxycarbonyl-4-pyridinium iodide
CID 129655271

Frequently Asked Questions

What is the IUPAC name of methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate (CID 135085469) is methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate is CCCC#CC1C=CC=CN1C(=O)OC.
What is the InChIKey of methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate?
The InChIKey is MBGWIBJSJBMMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-4-5-8-11-9-6-7-10-13(11)12(14)15-2/h6-7,9-11H,3-4H2,1-2H3.
What are the key properties of methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate?
methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 135085469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).