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

C10H13NO — CID 12670767

IUPAC4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carbonitrile
SMILESCC1=CC(=O)C(C#N)C(C)(C)C1
InChIInChI=1S/C10H13NO/c1-7-4-9(12)8(6-11)10(2,3)5-7/h4,8H,5H2,1-3H3
InChIKeyMTXIRDHWGOZGKZ-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.07
Rot. Bonds

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

4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carbonitrile (PubChem CID 12670767) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carbonitrile
PubChem CID12670767
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carbonitrile
SMILESCC1=CC(=O)C(C#N)C(C)(C)C1
InChIInChI=1S/C10H13NO/c1-7-4-9(12)8(6-11)10(2,3)5-7/h4,8H,5H2,1-3H3
InChIKeyMTXIRDHWGOZGKZ-UHFFFAOYSA-N
XLogP2.07
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3,3,5,5-Tetramethyl-6-oxocyclohex-1-enecarbonitrile)]
CID 44815555
5-Ethyl-3,4,5,6-tetramethyl-2-cyclohexenone
CID 86559
(1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile
CID 10778602
(4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile
CID 46934210
2-Cyclohexenone, 3-cyano-5,5-dimethyl-
CID 144102
2-(5,5-Dimethyl-3-oxo-1-cyclohexenyl)acetonitrile
CID 12426130
15-Oxobicyclo[9.3.1]pentadec-11-ene-1-carbonitrile
CID 13548931
5,5-Dimethyl-6-oxocyclohexene-1-carbonitrile
CID 15275350
Cyano isophorone
CID 22623478
Dicyanoisophorone
CID 129696381
5-Ethyl-3,4,5,6-tetramethyl cyclohexen-2-one
CID 21116220
5-isopropenyl-8-methyl-2-oxo-3,4,5,6-tetrahydro-4a(2H)-naphthalenecarbonitrile
CID 6543850

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carbonitrile?
The IUPAC name of 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carbonitrile (CID 12670767) is 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carbonitrile is CC1=CC(=O)C(C#N)C(C)(C)C1.
What is the InChIKey of 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carbonitrile?
The InChIKey is MTXIRDHWGOZGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-7-4-9(12)8(6-11)10(2,3)5-7/h4,8H,5H2,1-3H3.
What are the key properties of 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carbonitrile?
4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 12670767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).