2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile

C12H14N2 — CID 598733

IUPAC2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C(C)(C)C1C
InChIInChI=1S/C12H14N2/c1-8-5-11(10(6-13)7-14)12(3,4)9(8)2/h5,9H,1-4H3
InChIKeyKRZFQWIGHATZPS-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.95
Rot. Bonds

About 2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile

2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile (PubChem CID 598733) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile
PubChem CID598733
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C(C)(C)C1C
InChIInChI=1S/C12H14N2/c1-8-5-11(10(6-13)7-14)12(3,4)9(8)2/h5,9H,1-4H3
InChIKeyKRZFQWIGHATZPS-UHFFFAOYSA-N
XLogP2.95
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.95
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-(3,5,5-Trimethylcyclohex-2-en-1-ylidene)propanedinitrile
CID 98894
3-Cyclopentene-1-acetonitrile, 2,2,3-trimethyl-
CID 85833
2-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 6437981
2-(5,5-Dimethylcyclohex-2-en-1-ylidene)malononitrile
CID 12722639
4-(2,2,3-Trimethyl-3-cyclopentenyl)-3-butenenitrile
CID 6437980
3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 116730
(Z)-4-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-enenitrile
CID 25003472
(E)-4-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-enenitrile
CID 25003473
2-(2,4-Ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile
CID 122365248
2-Methyl-4-(2,6,6-trimethyl-2-cyclohexenyl)-1,3-butadiene-1,1-dicarbonitrile
CID 129748570
1,8a-Dihydroazulene-1,1-dicarbonitrile
CID 177256212
4-(2,2,3-Trimethylcyclopent-3-en-1-yl)but-2-enenitrile
CID 116731

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile?
The IUPAC name of 2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile (CID 598733) is 2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile is CC1=CC(=C(C#N)C#N)C(C)(C)C1C.
What is the InChIKey of 2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile?
The InChIKey is KRZFQWIGHATZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-8-5-11(10(6-13)7-14)12(3,4)9(8)2/h5,9H,1-4H3.
What are the key properties of 2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile?
2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile has a molecular weight of 186.26 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5,5-tetramethylcyclopent-2-en-1-ylidene)propanedinitrile is sourced from PubChem (CID 598733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).