3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile

C12H17NO — CID 123309217

IUPAC3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1C(C)(C)C=C(C#N)C(=O)C1(C)C
InChIInChI=1S/C12H17NO/c1-8-11(2,3)6-9(7-13)10(14)12(8,4)5/h6,8H,1-5H3
InChIKeyRMBTZSJHOUYIPB-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.71
Rot. Bonds

About 3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile

3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 123309217) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID123309217
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1C(C)(C)C=C(C#N)C(=O)C1(C)C
InChIInChI=1S/C12H17NO/c1-8-11(2,3)6-9(7-13)10(14)12(8,4)5/h6,8H,1-5H3
InChIKeyRMBTZSJHOUYIPB-UHFFFAOYSA-N
XLogP2.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile (CID 123309217) is 3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile is CC1C(C)(C)C=C(C#N)C(=O)C1(C)C.
What is the InChIKey of 3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is RMBTZSJHOUYIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-8-11(2,3)6-9(7-13)10(14)12(8,4)5/h6,8H,1-5H3.
What are the key properties of 3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile?
3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 191.27 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 123309217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).