8aH-azulene-1,1-dicarbonitrile

C12H8N2 — CID 177256212

IUPAC8aH-azulene-1,1-dicarbonitrile
SMILESN#CC1(C#N)C=CC2=CC=CC=CC21
InChIInChI=1S/C12H8N2/c13-8-12(9-14)7-6-10-4-2-1-3-5-11(10)12/h1-7,11H
InChIKeyCDGBFEQWFFJRDE-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.26
Rot. Bonds

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 Name8aH-azulene-1,1-dicarbonitrile
PubChem CID177256212
Molecular FormulaC12H8N2
Molecular Weight180.21 g/mol
Exact Mass180.07
IUPAC Name8aH-azulene-1,1-dicarbonitrile
SMILESN#CC1(C#N)C=CC2=CC=CC=CC21
InChIInChI=1S/C12H8N2/c13-8-12(9-14)7-6-10-4-2-1-3-5-11(10)12/h1-7,11H
InChIKeyCDGBFEQWFFJRDE-UHFFFAOYSA-N
XLogP2.26
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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).