8aH-azulene-1,1-dicarbonitrile

C₁₂H₈N₂ — CID 177256212

About 8aH-azulene-1,1-dicarbonitrile

8aH-azulene-1,1-dicarbonitrile (PubChem CID 177256212) has the molecular formula C₁₂H₈N₂ and a molecular weight of 180.21 g/mol. Its IUPAC name is 8aH-azulene-1,1-dicarbonitrile.

Molecular Properties

• Compound Name: 8aH-azulene-1,1-dicarbonitrile
• PubChem CID: 177256212
• Molecular Formula: C₁₂H₈N₂
• Molecular Weight: 180.21 g/mol
• Exact Mass: 180.07
• IUPAC Name: 8aH-azulene-1,1-dicarbonitrile
• SMILES: N#CC1(C#N)C=CC2=CC=CC=CC21
• InChI: InChI=1S/C12H8N2/c13-8-12(9-14)7-6-10-4-2-1-3-5-11(10)12/h1-7,11H
• InChIKey: CDGBFEQWFFJRDE-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 47.58 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	180.21
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 8aH-azulene-1,1-dicarbonitrile?

The IUPAC name of 8aH-azulene-1,1-dicarbonitrile (CID 177256212) is 8aH-azulene-1,1-dicarbonitrile.

What is the SMILES notation for 8aH-azulene-1,1-dicarbonitrile?

The canonical SMILES for 8aH-azulene-1,1-dicarbonitrile is N#CC1(C#N)C=CC2=CC=CC=CC21.

What is the InChIKey of 8aH-azulene-1,1-dicarbonitrile?

The InChIKey is CDGBFEQWFFJRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2/c13-8-12(9-14)7-6-10-4-2-1-3-5-11(10)12/h1-7,11H.

What are the key properties of 8aH-azulene-1,1-dicarbonitrile?

8aH-azulene-1,1-dicarbonitrile has a molecular weight of 180.21 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8aH-azulene-1,1-dicarbonitrile is sourced from PubChem (CID 177256212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177256212 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.