2,4,6-trideuteriobenzene-1,3-dicarbonitrile

C8H4N2 — CID 165358181

IUPAC2,4,6-trideuteriobenzene-1,3-dicarbonitrile
SMILES[2H]c1cc([2H])c(C#N)c([2H])c1C#N
InChIInChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H/i2D,3D,4D
InChIKeyLAQPNDIUHRHNCV-NRUYWUNFSA-N
MW131.15 g/mol
LogP1.43
Rot. Bonds

About 2,4,6-trideuteriobenzene-1,3-dicarbonitrile

2,4,6-trideuteriobenzene-1,3-dicarbonitrile (PubChem CID 165358181) has the molecular formula C8H4N2 and a molecular weight of 131.15 g/mol. Its IUPAC name is 2,4,6-trideuteriobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,6-trideuteriobenzene-1,3-dicarbonitrile
PubChem CID165358181
Molecular FormulaC8H4N2
Molecular Weight131.15 g/mol
Exact Mass131.06
IUPAC Name2,4,6-trideuteriobenzene-1,3-dicarbonitrile
SMILES[2H]c1cc([2H])c(C#N)c([2H])c1C#N
InChIInChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H/i2D,3D,4D
InChIKeyLAQPNDIUHRHNCV-NRUYWUNFSA-N
XLogP1.43
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.15
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azane;benzene-1,4-dicarbonitrile
CID 174336566
(14N)benzonitrile
CID 102268532
sodium;benzonitrile;hydroxide
CID 174884418
2-(5-cyano-1,3-diphosphinin-2-yl)-1,3-diphosphinine-5-carbonitrile
CID 142732987
benzonitrile;hydron;fluoride
CID 22022751
tetrakis(benzonitrile);palladium(2+);dichloride
CID 173091067
azulene-6-carbonitrile
CID 91533837
benzonitrile;hypoiodous acid
CID 174504508
4-[iodo(phenyl)boranyl]benzonitrile
CID 156741666
4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile
CID 53496781
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trideuteriobenzene-1,3-dicarbonitrile?
The IUPAC name of 2,4,6-trideuteriobenzene-1,3-dicarbonitrile (CID 165358181) is 2,4,6-trideuteriobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,6-trideuteriobenzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,6-trideuteriobenzene-1,3-dicarbonitrile is [2H]c1cc([2H])c(C#N)c([2H])c1C#N.
What is the InChIKey of 2,4,6-trideuteriobenzene-1,3-dicarbonitrile?
The InChIKey is LAQPNDIUHRHNCV-NRUYWUNFSA-N. The full InChI is InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H/i2D,3D,4D.
What are the key properties of 2,4,6-trideuteriobenzene-1,3-dicarbonitrile?
2,4,6-trideuteriobenzene-1,3-dicarbonitrile has a molecular weight of 131.15 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trideuteriobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 165358181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).