(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile

C12H20N2 — CID 5370127

IUPAC(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile
SMILESCC1(C)CCCC(C)(C)N1/C=C/C#N
InChIInChI=1S/C12H20N2/c1-11(2)7-5-8-12(3,4)14(11)10-6-9-13/h6,10H,5,7-8H2,1-4H3/b10-6+
InChIKeyJJUJKPYAFZGQBX-UXBLZVDNSA-N
MW192.31 g/mol
LogP3.07
Rot. Bonds1

About (E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile

(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile (PubChem CID 5370127) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is (E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile
PubChem CID5370127
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile
SMILESCC1(C)CCCC(C)(C)N1/C=C/C#N
InChIInChI=1S/C12H20N2/c1-11(2)7-5-8-12(3,4)14(11)10-6-9-13/h6,10H,5,7-8H2,1-4H3/b10-6+
InChIKeyJJUJKPYAFZGQBX-UXBLZVDNSA-N
XLogP3.07
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile (CID 5370127) is (E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile is CC1(C)CCCC(C)(C)N1/C=C/C#N.
What is the InChIKey of (E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile?
The InChIKey is JJUJKPYAFZGQBX-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H20N2/c1-11(2)7-5-8-12(3,4)14(11)10-6-9-13/h6,10H,5,7-8H2,1-4H3/b10-6+.
What are the key properties of (E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile?
(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile has a molecular weight of 192.31 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-2-enenitrile is sourced from PubChem (CID 5370127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).