tert-butyl 2-(2-cyano-3-pyridinyl)acetate

C12H14N2O2 — CID 135394891

IUPACtert-butyl 2-(2-cyano-3-pyridinyl)acetate
SMILESCC(C)(C)OC(=O)Cc1cccnc1C#N
InChIInChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)7-9-5-4-6-14-10(9)8-13/h4-6H,7H2,1-3H3
InChIKeyZCCDTDFOEFBGGT-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.84
Rot. Bonds2

About tert-butyl 2-(2-cyano-3-pyridinyl)acetate

tert-butyl 2-(2-cyano-3-pyridinyl)acetate (PubChem CID 135394891) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is tert-butyl 2-(2-cyano-3-pyridinyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-cyano-3-pyridinyl)acetate
PubChem CID135394891
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nametert-butyl 2-(2-cyano-3-pyridinyl)acetate
SMILESCC(C)(C)OC(=O)Cc1cccnc1C#N
InChIInChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)7-9-5-4-6-14-10(9)8-13/h4-6H,7H2,1-3H3
InChIKeyZCCDTDFOEFBGGT-UHFFFAOYSA-N
XLogP1.84
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-cyano-3-pyridinyl)acetate?
The IUPAC name of tert-butyl 2-(2-cyano-3-pyridinyl)acetate (CID 135394891) is tert-butyl 2-(2-cyano-3-pyridinyl)acetate.
What is the SMILES notation for tert-butyl 2-(2-cyano-3-pyridinyl)acetate?
The canonical SMILES for tert-butyl 2-(2-cyano-3-pyridinyl)acetate is CC(C)(C)OC(=O)Cc1cccnc1C#N.
What is the InChIKey of tert-butyl 2-(2-cyano-3-pyridinyl)acetate?
The InChIKey is ZCCDTDFOEFBGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)7-9-5-4-6-14-10(9)8-13/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(2-cyano-3-pyridinyl)acetate?
tert-butyl 2-(2-cyano-3-pyridinyl)acetate has a molecular weight of 218.26 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-cyano-3-pyridinyl)acetate is sourced from PubChem (CID 135394891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).