cyclohexa-3,5-diene-1,1,2-tricarbonitrile

C9H5N3 — CID 18913858

IUPACcyclohexa-3,5-diene-1,1,2-tricarbonitrile
SMILESN#CC1C=CC=CC1(C#N)C#N
InChIInChI=1S/C9H5N3/c10-5-8-3-1-2-4-9(8,6-11)7-12/h1-4,8H
InChIKeyYRAQLTHKHUPVCX-UHFFFAOYSA-N
MW155.16 g/mol
LogP1.29
Rot. Bonds

About cyclohexa-3,5-diene-1,1,2-tricarbonitrile

cyclohexa-3,5-diene-1,1,2-tricarbonitrile (PubChem CID 18913858) has the molecular formula C9H5N3 and a molecular weight of 155.16 g/mol. Its IUPAC name is cyclohexa-3,5-diene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Namecyclohexa-3,5-diene-1,1,2-tricarbonitrile
PubChem CID18913858
Molecular FormulaC9H5N3
Molecular Weight155.16 g/mol
Exact Mass155.05
IUPAC Namecyclohexa-3,5-diene-1,1,2-tricarbonitrile
SMILESN#CC1C=CC=CC1(C#N)C#N
InChIInChI=1S/C9H5N3/c10-5-8-3-1-2-4-9(8,6-11)7-12/h1-4,8H
InChIKeyYRAQLTHKHUPVCX-UHFFFAOYSA-N
XLogP1.29
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-3,5-diene-1,1,2-tricarbonitrile?
The IUPAC name of cyclohexa-3,5-diene-1,1,2-tricarbonitrile (CID 18913858) is cyclohexa-3,5-diene-1,1,2-tricarbonitrile.
What is the SMILES notation for cyclohexa-3,5-diene-1,1,2-tricarbonitrile?
The canonical SMILES for cyclohexa-3,5-diene-1,1,2-tricarbonitrile is N#CC1C=CC=CC1(C#N)C#N.
What is the InChIKey of cyclohexa-3,5-diene-1,1,2-tricarbonitrile?
The InChIKey is YRAQLTHKHUPVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3/c10-5-8-3-1-2-4-9(8,6-11)7-12/h1-4,8H.
What are the key properties of cyclohexa-3,5-diene-1,1,2-tricarbonitrile?
cyclohexa-3,5-diene-1,1,2-tricarbonitrile has a molecular weight of 155.16 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-3,5-diene-1,1,2-tricarbonitrile is sourced from PubChem (CID 18913858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).