4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile

C8H4N4 — CID 143982974

IUPAC4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile
SMILES[H]/N=C1\C=C(C#N)C(C#N)=C\C1=N/[H]
InChIInChI=1S/C8H4N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2,11-12H/b11-7+,12-8+
InChIKeyYOXXGYDZDQIMJK-MKICQXMISA-N
MW156.15 g/mol
LogP0.94
Rot. Bonds

About 4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile

4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile (PubChem CID 143982974) has the molecular formula C8H4N4 and a molecular weight of 156.15 g/mol. Its IUPAC name is 4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile
PubChem CID143982974
Molecular FormulaC8H4N4
Molecular Weight156.15 g/mol
Exact Mass156.04
IUPAC Name4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile
SMILES[H]/N=C1\C=C(C#N)C(C#N)=C\C1=N/[H]
InChIInChI=1S/C8H4N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2,11-12H/b11-7+,12-8+
InChIKeyYOXXGYDZDQIMJK-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile?
The IUPAC name of 4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile (CID 143982974) is 4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile is [H]/N=C1\C=C(C#N)C(C#N)=C\C1=N/[H].
What is the InChIKey of 4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile?
The InChIKey is YOXXGYDZDQIMJK-MKICQXMISA-N. The full InChI is InChI=1S/C8H4N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2,11-12H/b11-7+,12-8+.
What are the key properties of 4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile?
4,5-diiminocyclohexa-2,6-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 4,5-diiminocyclohexa-2,6-diene-1,2-dicarbonitrile is sourced from PubChem (CID 143982974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).