3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile

C10H8N4 — CID 123556355

IUPAC3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile
SMILES[H]/N=C1\C(C)=C(C)/C(=N\[H])C(C#N)=C1C#N
InChIInChI=1S/C10H8N4/c1-5-6(2)10(14)8(4-12)7(3-11)9(5)13/h13-14H,1-2H3/b13-9+,14-10+
InChIKeyFGPDCYZIDJDEBE-UTLPMFLDSA-N
MW184.20 g/mol
LogP1.72
Rot. Bonds

About 3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile

3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile (PubChem CID 123556355) has the molecular formula C10H8N4 and a molecular weight of 184.20 g/mol. Its IUPAC name is 3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile
PubChem CID123556355
Molecular FormulaC10H8N4
Molecular Weight184.20 g/mol
Exact Mass184.07
IUPAC Name3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile
SMILES[H]/N=C1\C(C)=C(C)/C(=N\[H])C(C#N)=C1C#N
InChIInChI=1S/C10H8N4/c1-5-6(2)10(14)8(4-12)7(3-11)9(5)13/h13-14H,1-2H3/b13-9+,14-10+
InChIKeyFGPDCYZIDJDEBE-UTLPMFLDSA-N
XLogP1.72
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of 3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile?
The IUPAC name of 3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile (CID 123556355) is 3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile is [H]/N=C1\C(C)=C(C)/C(=N\[H])C(C#N)=C1C#N.
What is the InChIKey of 3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile?
The InChIKey is FGPDCYZIDJDEBE-UTLPMFLDSA-N. The full InChI is InChI=1S/C10H8N4/c1-5-6(2)10(14)8(4-12)7(3-11)9(5)13/h13-14H,1-2H3/b13-9+,14-10+.
What are the key properties of 3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile?
3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile has a molecular weight of 184.20 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 123556355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).