2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile

C10H13NO — CID 22623478

IUPAC2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1=C(C#N)C(=O)CC(C)(C)C1
InChIInChI=1S/C10H13NO/c1-7-4-10(2,3)5-9(12)8(7)6-11/h4-5H2,1-3H3
InChIKeyNSGLXUMORGEZEF-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.22
Rot. Bonds

About 2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile

2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 22623478) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID22623478
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1=C(C#N)C(=O)CC(C)(C)C1
InChIInChI=1S/C10H13NO/c1-7-4-10(2,3)5-9(12)8(7)6-11/h4-5H2,1-3H3
InChIKeyNSGLXUMORGEZEF-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile (CID 22623478) is 2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile is CC1=C(C#N)C(=O)CC(C)(C)C1.
What is the InChIKey of 2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is NSGLXUMORGEZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-7-4-10(2,3)5-9(12)8(7)6-11/h4-5H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile?
2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 22623478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).