4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile

C10N4O2 — CID 59711136

IUPAC4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
SMILES[C-]#[N+]C1=C([N+]#[C-])C(=O)C(C#N)=C(C#N)C1=O
InChIInChI=1S/C10N4O2/c1-13-7-8(14-2)10(16)6(4-12)5(3-11)9(7)15
InChIKeyLHVHEPNJKFJIFO-UHFFFAOYSA-N
MW208.14 g/mol
LogP0.53
Rot. Bonds

About 4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile

4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (PubChem CID 59711136) has the molecular formula C10N4O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is 4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
PubChem CID59711136
Molecular FormulaC10N4O2
Molecular Weight208.14 g/mol
Exact Mass208.00
IUPAC Name4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
SMILES[C-]#[N+]C1=C([N+]#[C-])C(=O)C(C#N)=C(C#N)C1=O
InChIInChI=1S/C10N4O2/c1-13-7-8(14-2)10(16)6(4-12)5(3-11)9(7)15
InChIKeyLHVHEPNJKFJIFO-UHFFFAOYSA-N
XLogP0.53
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
The IUPAC name of 4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (CID 59711136) is 4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile is [C-]#[N+]C1=C([N+]#[C-])C(=O)C(C#N)=C(C#N)C1=O.
What is the InChIKey of 4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
The InChIKey is LHVHEPNJKFJIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10N4O2/c1-13-7-8(14-2)10(16)6(4-12)5(3-11)9(7)15.
What are the key properties of 4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile has a molecular weight of 208.14 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 59711136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).