2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile

C11H12N2 — CID 593829

IUPAC2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile
SMILESCC1C=CC(=C(C#N)C#N)C1(C)C
InChIInChI=1S/C11H12N2/c1-8-4-5-10(11(8,2)3)9(6-12)7-13/h4-5,8H,1-3H3
InChIKeyOPHBWSMRGWTGHY-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.56
Rot. Bonds

About 2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile

2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile (PubChem CID 593829) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile
PubChem CID593829
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile
SMILESCC1C=CC(=C(C#N)C#N)C1(C)C
InChIInChI=1S/C11H12N2/c1-8-4-5-10(11(8,2)3)9(6-12)7-13/h4-5,8H,1-3H3
InChIKeyOPHBWSMRGWTGHY-UHFFFAOYSA-N
XLogP2.56
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile
CID 637945
6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile
CID 58388206
2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile
CID 88897276
2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile
CID 15019785
1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate
CID 172555879
2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile
CID 12889048
2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile
CID 176682096
2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile
CID 123858510
2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 150924054
(2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile
CID 67458184
2-(3-cyano-3H-furan-2-ylidene)propanedinitrile
CID 87713820
4-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile
CID 89120915

Frequently Asked Questions

What is the IUPAC name of 2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile?
The IUPAC name of 2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile (CID 593829) is 2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile is CC1C=CC(=C(C#N)C#N)C1(C)C.
What is the InChIKey of 2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile?
The InChIKey is OPHBWSMRGWTGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-8-4-5-10(11(8,2)3)9(6-12)7-13/h4-5,8H,1-3H3.
What are the key properties of 2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile?
2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile has a molecular weight of 172.23 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile is sourced from PubChem (CID 593829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).