2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile

C16H20N2 — CID 122365248

IUPAC2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile
SMILESCC(C)(C)C1=CC(=C(C#N)C#N)C(C(C)(C)C)=C1
InChIInChI=1S/C16H20N2/c1-15(2,3)12-7-13(11(9-17)10-18)14(8-12)16(4,5)6/h7-8H,1-6H3
InChIKeyGSYCHGCPSCTCDM-UHFFFAOYSA-N
MW240.35 g/mol
LogP4.29
Rot. Bonds

About 2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile

2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile (PubChem CID 122365248) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile
PubChem CID122365248
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile
SMILESCC(C)(C)C1=CC(=C(C#N)C#N)C(C(C)(C)C)=C1
InChIInChI=1S/C16H20N2/c1-15(2,3)12-7-13(11(9-17)10-18)14(8-12)16(4,5)6/h7-8H,1-6H3
InChIKeyGSYCHGCPSCTCDM-UHFFFAOYSA-N
XLogP4.29
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile?
The IUPAC name of 2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile (CID 122365248) is 2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile is CC(C)(C)C1=CC(=C(C#N)C#N)C(C(C)(C)C)=C1.
What is the InChIKey of 2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile?
The InChIKey is GSYCHGCPSCTCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c1-15(2,3)12-7-13(11(9-17)10-18)14(8-12)16(4,5)6/h7-8H,1-6H3.
What are the key properties of 2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile?
2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile has a molecular weight of 240.35 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)propanedinitrile is sourced from PubChem (CID 122365248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).