1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile

C10H13N — CID 54256962

IUPAC1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile
SMILESCC1(C)C=CC(C)(C#N)C=C1
InChIInChI=1S/C10H13N/c1-9(2)4-6-10(3,8-11)7-5-9/h4-7H,1-3H3
InChIKeyRATFNKISVYWFQU-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.67
Rot. Bonds

About 1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile

1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile (PubChem CID 54256962) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Name1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile
PubChem CID54256962
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile
SMILESCC1(C)C=CC(C)(C#N)C=C1
InChIInChI=1S/C10H13N/c1-9(2)4-6-10(3,8-11)7-5-9/h4-7H,1-3H3
InChIKeyRATFNKISVYWFQU-UHFFFAOYSA-N
XLogP2.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S)-7-chloro-4-methylazepine-4-carbonitrile
CID 143965488
5,5-dimethylcyclopenta-1,3-diene;ethane
CID 91022603
5,5-dimethylcyclopenta-1,3-diene;ethane
CID 90745193
CID 159015960
CID 159015960
1,2-dimethylcycloprop-2-ene-1-carbonitrile
CID 119098374
(1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 11041668
1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile
CID 14111381
ethane;1-methylcyclopropane-1-carbonitrile
CID 142227750
3-methyl-2H-pyridine-3-carbonitrile;hydrochloride
CID 156700989
1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene
CID 14454997
6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile
CID 58388206
(2,4,6-trimethylphenyl)phosphanylformonitrile
CID 102014448

Frequently Asked Questions

What is the IUPAC name of 1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile?
The IUPAC name of 1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile (CID 54256962) is 1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile.
What is the SMILES notation for 1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile?
The canonical SMILES for 1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile is CC1(C)C=CC(C)(C#N)C=C1.
What is the InChIKey of 1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile?
The InChIKey is RATFNKISVYWFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-9(2)4-6-10(3,8-11)7-5-9/h4-7H,1-3H3.
What are the key properties of 1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile?
1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile has a molecular weight of 147.22 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethylcyclohexa-2,5-diene-1-carbonitrile is sourced from PubChem (CID 54256962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).