tert-butyl 3-cyanocyclohex-3-ene-1-carboxylate

C12H17NO2 — CID 86729361

IUPACtert-butyl 3-cyanocyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC=C(C#N)C1
InChIInChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h5,10H,4,6-7H2,1-3H3
InChIKeyKJRJXCDYUUUTDV-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.58
Rot. Bonds1

About tert-butyl 3-cyanocyclohex-3-ene-1-carboxylate

tert-butyl 3-cyanocyclohex-3-ene-1-carboxylate (PubChem CID 86729361) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is tert-butyl 3-cyanocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyanocyclohex-3-ene-1-carboxylate
PubChem CID86729361
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nametert-butyl 3-cyanocyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC=C(C#N)C1
InChIInChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h5,10H,4,6-7H2,1-3H3
InChIKeyKJRJXCDYUUUTDV-UHFFFAOYSA-N
XLogP2.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyanocyclohex-3-ene-1-carboxylate?
The IUPAC name of tert-butyl 3-cyanocyclohex-3-ene-1-carboxylate (CID 86729361) is tert-butyl 3-cyanocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyanocyclohex-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyanocyclohex-3-ene-1-carboxylate is CC(C)(C)OC(=O)C1CCC=C(C#N)C1.
What is the InChIKey of tert-butyl 3-cyanocyclohex-3-ene-1-carboxylate?
The InChIKey is KJRJXCDYUUUTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h5,10H,4,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-cyanocyclohex-3-ene-1-carboxylate?
tert-butyl 3-cyanocyclohex-3-ene-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyanocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 86729361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).