[(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide

C₁₀H₈N₄ — CID 22899921

About [(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide

[(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 22899921) has the molecular formula C₁₀H₈N₄ and a molecular weight of 184.20 g/mol. Its IUPAC name is [(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

• Compound Name: [(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide
• PubChem CID: 22899921
• Molecular Formula: C₁₀H₈N₄
• Molecular Weight: 184.20 g/mol
• Exact Mass: 184.07
• IUPAC Name: [(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide
• SMILES: [C-]#[N+]/N=C1/C=C(C)/C(=N/C#N)C=C1C
• InChI: InChI=1S/C10H8N4/c1-7-5-10(14-12-3)8(2)4-9(7)13-6-11/h4-5H,1-2H3/b13-9+,14-10-
• InChIKey: ODFDOYDVNHKJQO-ITAGJCAXSA-N
• XLogP: 2.09
• TPSA: 52.87 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	184.20
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide?

The IUPAC name of [(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide (CID 22899921) is [(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide.

What is the SMILES notation for [(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide?

The canonical SMILES for [(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide is [C-]#[N+]/N=C1/C=C(C)/C(=N/C#N)C=C1C.

What is the InChIKey of [(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide?

The InChIKey is ODFDOYDVNHKJQO-ITAGJCAXSA-N. The full InChI is InChI=1S/C10H8N4/c1-7-5-10(14-12-3)8(2)4-9(7)13-6-11/h4-5H,1-2H3/b13-9+,14-10-.

What are the key properties of [(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide?

[(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 184.20 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 22899921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 22899921 — identifiers, structure, computed properties (public domain)

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