ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate

C14H19NO2 — CID 24813164

IUPACethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate
SMILESCCCCC#CC1C=CC=CN1C(=O)OCC
InChIInChI=1S/C14H19NO2/c1-3-5-6-7-10-13-11-8-9-12-15(13)14(16)17-4-2/h8-9,11-13H,3-6H2,1-2H3
InChIKeyBSNHOHMRQVKRII-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.09
Rot. Bonds3

About ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate

ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate (PubChem CID 24813164) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate
PubChem CID24813164
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate
SMILESCCCCC#CC1C=CC=CN1C(=O)OCC
InChIInChI=1S/C14H19NO2/c1-3-5-6-7-10-13-11-8-9-12-15(13)14(16)17-4-2/h8-9,11-13H,3-6H2,1-2H3
InChIKeyBSNHOHMRQVKRII-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-trimethylsilylethynyl)-2H-pyridine-1-carboxylate
CID 12853371
methyl 2-methyl-2H-pyridine-1-carboxylate
CID 12853358
(r,s)-2-Vinyl-2h-pyridine-1-carboxylic acid methyl ester
CID 12853365
Ethyl 2-cyanopyridine-1(2H)-carboxylate
CID 13397701
1-chloroethyl 2-ethynyl-1(2H)-pyridinecarboxylate
CID 15183291
ethyl 2-(2-trimethylsilylethynyl)-2H-pyridine-1-carboxylate
CID 24812908
ethenyl 2-methyl-2H-pyridine-1-carboxylate
CID 134986100
methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate
CID 135085469
ethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 354976
ethyl 2-methyl-2H-pyridine-1-carboxylate
CID 12955680
ethyl 2-ethyl-2H-pyridine-1-carboxylate
CID 12955681
ethyl 2,4-dimethyl-2H-pyridine-1-carboxylate
CID 13415533

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate (CID 24813164) is ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate is CCCCC#CC1C=CC=CN1C(=O)OCC.
What is the InChIKey of ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate?
The InChIKey is BSNHOHMRQVKRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-5-6-7-10-13-11-8-9-12-15(13)14(16)17-4-2/h8-9,11-13H,3-6H2,1-2H3.
What are the key properties of ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate?
ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 24813164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).