4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile

C12H11N3O — CID 2827346

IUPAC4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile
SMILESCC1=C(C#N)C(=O)C(C#N)(C#N)C(C)(C)C1
InChIInChI=1S/C12H11N3O/c1-8-4-11(2,3)12(6-14,7-15)10(16)9(8)5-13/h4H2,1-3H3
InChIKeyFGGQIJFRROLAFQ-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.86
Rot. Bonds

About 4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile

4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile (PubChem CID 2827346) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile
PubChem CID2827346
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile
SMILESCC1=C(C#N)C(=O)C(C#N)(C#N)C(C)(C)C1
InChIInChI=1S/C12H11N3O/c1-8-4-11(2,3)12(6-14,7-15)10(16)9(8)5-13/h4H2,1-3H3
InChIKeyFGGQIJFRROLAFQ-UHFFFAOYSA-N
XLogP1.86
TPSA88.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile?
The IUPAC name of 4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile (CID 2827346) is 4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for 4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile?
The canonical SMILES for 4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile is CC1=C(C#N)C(=O)C(C#N)(C#N)C(C)(C)C1.
What is the InChIKey of 4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile?
The InChIKey is FGGQIJFRROLAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-8-4-11(2,3)12(6-14,7-15)10(16)9(8)5-13/h4H2,1-3H3.
What are the key properties of 4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile?
4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 2827346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).