2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile

C10H8N2 — CID 561394

IUPAC2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile
SMILESN#CC(C#N)C1C=CC=CC=C1
InChIInChI=1S/C10H8N2/c11-7-10(8-12)9-5-3-1-2-4-6-9/h1-6,9-10H
InChIKeyWGJPUTUUZWBTKX-UHFFFAOYSA-N
MW156.19 g/mol
LogP1.95
Rot. Bonds1

About 2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile

2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile (PubChem CID 561394) has the molecular formula C10H8N2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile.

Molecular Properties

Compound Name2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile
PubChem CID561394
Molecular FormulaC10H8N2
Molecular Weight156.19 g/mol
Exact Mass156.07
IUPAC Name2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile
SMILESN#CC(C#N)C1C=CC=CC=C1
InChIInChI=1S/C10H8N2/c11-7-10(8-12)9-5-3-1-2-4-6-9/h1-6,9-10H
InChIKeyWGJPUTUUZWBTKX-UHFFFAOYSA-N
XLogP1.95
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile?
The IUPAC name of 2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile (CID 561394) is 2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile.
What is the SMILES notation for 2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile?
The canonical SMILES for 2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile is N#CC(C#N)C1C=CC=CC=C1.
What is the InChIKey of 2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile?
The InChIKey is WGJPUTUUZWBTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2/c11-7-10(8-12)9-5-3-1-2-4-6-9/h1-6,9-10H.
What are the key properties of 2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile?
2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile has a molecular weight of 156.19 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile is sourced from PubChem (CID 561394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).