3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile

C11H16N2O — CID 162441856

IUPAC3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1(CN)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C11H16N2O/c1-10(2)6-11(3,7-13)4-8(5-12)9(10)14/h4H,6-7,13H2,1-3H3
InChIKeyFBYQONCPTWAUDU-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.40
Rot. Bonds1

About 3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile

3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 162441856) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID162441856
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1(CN)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C11H16N2O/c1-10(2)6-11(3,7-13)4-8(5-12)9(10)14/h4H,6-7,13H2,1-3H3
InChIKeyFBYQONCPTWAUDU-UHFFFAOYSA-N
XLogP1.40
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(aminomethyl)-3,5,5-trimethyl-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

Related Compounds

3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile
CID 162442238
3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile
CID 166945731
3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile
CID 162442087
1'-ethyl-5,5-dimethyl-2',6-dioxospiro[cyclohexene-3,3'-indole]-1-carbonitrile
CID 170110102
(3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile
CID 155227146
N-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide
CID 170113956
(1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
CID 162442309
1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
CID 162441632
2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162442103
3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile
CID 123309217
2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162442130
3-methoxy-5,5-dimethyl-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile
CID 150859327

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile (CID 162441856) is 3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile is CC1(CN)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is FBYQONCPTWAUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-10(2)6-11(3,7-13)4-8(5-12)9(10)14/h4H,6-7,13H2,1-3H3.
What are the key properties of 3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile?
3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 192.26 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 162441856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).