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

C10H13NO — CID 12613274

IUPAC2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carbonitrile
SMILESCC1=CC(=O)CC(C)(C)C1C#N
InChIInChI=1S/C10H13NO/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,9H,5H2,1-3H3
InChIKeyADHHFFAFCKONJD-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.07
Rot. Bonds

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

2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carbonitrile (PubChem CID 12613274) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carbonitrile
PubChem CID12613274
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carbonitrile
SMILESCC1=CC(=O)CC(C)(C)C1C#N
InChIInChI=1S/C10H13NO/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,9H,5H2,1-3H3
InChIKeyADHHFFAFCKONJD-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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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carbonitrile?
The IUPAC name of 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carbonitrile (CID 12613274) is 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carbonitrile?
The canonical SMILES for 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carbonitrile is CC1=CC(=O)CC(C)(C)C1C#N.
What is the InChIKey of 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carbonitrile?
The InChIKey is ADHHFFAFCKONJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,9H,5H2,1-3H3.
What are the key properties of 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carbonitrile?
2,6,6-trimethyl-4-oxocyclohex-2-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 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 12613274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).