(2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile

C11H15N — CID 5370849

IUPAC(2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile
SMILESCC1=C/C(=C/C#N)CC(C)(C)C1
InChIInChI=1S/C11H15N/c1-9-6-10(4-5-12)8-11(2,3)7-9/h4,6H,7-8H2,1-3H3/b10-4-
InChIKeyLRSGHOGSSBSTOT-WMZJFQQLSA-N
MW161.25 g/mol
LogP3.20
Rot. Bonds

About (2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile

(2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile (PubChem CID 5370849) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is (2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile
PubChem CID5370849
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name(2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile
SMILESCC1=C/C(=C/C#N)CC(C)(C)C1
InChIInChI=1S/C11H15N/c1-9-6-10(4-5-12)8-11(2,3)7-9/h4,6H,7-8H2,1-3H3/b10-4-
InChIKeyLRSGHOGSSBSTOT-WMZJFQQLSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,5,5-Trimethylcyclohex-2-en-1-ylidene)propanedinitrile
CID 98894
3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile
CID 166258
2-Propenenitrile, 3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CID 6441349
1,3-Cyclohexadiene-1-carbonitrile, 2,6,6-trimethyl-
CID 3085728
2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]propanedinitrile
CID 101515903
3-Methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile
CID 5154681
all-trans-Retinonitrile
CID 9838653
2-(5,5-Dimethylcyclohex-2-en-1-ylidene)malononitrile
CID 12722639
3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile
CID 56610994
2-(2-Cyanovinyl)-6,6-dimethyl-2-norpinene
CID 86098936
(E)-3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile
CID 89306444
3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile
CID 123796753

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile (CID 5370849) is (2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile is CC1=C/C(=C/C#N)CC(C)(C)C1.
What is the InChIKey of (2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile?
The InChIKey is LRSGHOGSSBSTOT-WMZJFQQLSA-N. The full InChI is InChI=1S/C11H15N/c1-9-6-10(4-5-12)8-11(2,3)7-9/h4,6H,7-8H2,1-3H3/b10-4-.
What are the key properties of (2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile?
(2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile has a molecular weight of 161.25 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile is sourced from PubChem (CID 5370849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).