3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile

C8H4N4 — CID 21218270

IUPAC3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile
SMILES[H]/N=C1\C=C/C(=N\[H])C(C#N)=C1C#N
InChIInChI=1S/C8H4N4/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H/b11-7+,12-8+
InChIKeyVVSKASAVQVCYSR-MKICQXMISA-N
MW156.15 g/mol
LogP0.94
Rot. Bonds

About 3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile

3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile (PubChem CID 21218270) has the molecular formula C8H4N4 and a molecular weight of 156.15 g/mol. Its IUPAC name is 3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile
PubChem CID21218270
Molecular FormulaC8H4N4
Molecular Weight156.15 g/mol
Exact Mass156.04
IUPAC Name3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile
SMILES[H]/N=C1\C=C/C(=N\[H])C(C#N)=C1C#N
InChIInChI=1S/C8H4N4/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H/b11-7+,12-8+
InChIKeyVVSKASAVQVCYSR-MKICQXMISA-N
XLogP0.94
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,5-Diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile
CID 21218269
6-Iminocyclohexa-1,3-diene-1-carbonitrile
CID 69504700
3,6-Diiminocyclohexa-1,4-diene-1-carbonitrile
CID 90003161
4-Ethenylidene-6-iminocyclohexene-1-carbonitrile
CID 91039047
3-Imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile
CID 123602743
4-Ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile
CID 123945901
(2E)-2-ethylidene-3-iminopent-4-enenitrile
CID 123998682
5,6-Diiminocyclohexa-1,3-diene-1-carbonitrile
CID 141734390
4,5-Diiminocyclohexa-2,6-diene-1,2-dicarbonitrile
CID 143982974
3-Iminocyclohexa-1,5-diene-1-carbonitrile
CID 85634208
4-Iminocyclohexa-1,5-diene-1-carbonitrile
CID 90715894
4-Iminocyclohexa-1,5-diene-1-carbonitrile
CID 100954698

Frequently Asked Questions

What is the IUPAC name of 3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile?
The IUPAC name of 3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile (CID 21218270) is 3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile is [H]/N=C1\C=C/C(=N\[H])C(C#N)=C1C#N.
What is the InChIKey of 3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile?
The InChIKey is VVSKASAVQVCYSR-MKICQXMISA-N. The full InChI is InChI=1S/C8H4N4/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H/b11-7+,12-8+.
What are the key properties of 3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile?
3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile has a molecular weight of 156.15 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diiminocyclohexa-1,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 21218270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).