tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate

C13H14N2O2 — CID 143940545

IUPACtert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate
SMILESC=Cc1cc(C(=O)OC(C)(C)C)cnc1C#N
InChIInChI=1S/C13H14N2O2/c1-5-9-6-10(8-15-11(9)7-14)12(16)17-13(2,3)4/h5-6,8H,1H2,2-4H3
InChIKeyOXBMCLCLVQRRFH-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate

tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate (PubChem CID 143940545) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate
PubChem CID143940545
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nametert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate
SMILESC=Cc1cc(C(=O)OC(C)(C)C)cnc1C#N
InChIInChI=1S/C13H14N2O2/c1-5-9-6-10(8-15-11(9)7-14)12(16)17-13(2,3)4/h5-6,8H,1H2,2-4H3
InChIKeyOXBMCLCLVQRRFH-UHFFFAOYSA-N
XLogP2.55
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate (CID 143940545) is tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate is C=Cc1cc(C(=O)OC(C)(C)C)cnc1C#N.
What is the InChIKey of tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate?
The InChIKey is OXBMCLCLVQRRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-5-9-6-10(8-15-11(9)7-14)12(16)17-13(2,3)4/h5-6,8H,1H2,2-4H3.
What are the key properties of tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate?
tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate is sourced from PubChem (CID 143940545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).