(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile

C12H8N4 — CID 20605375

IUPAC(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C/C(=C(/C#N)[N+]#[C-])C1(C)C
InChIInChI=1S/C12H8N4/c1-12(2)8(10(6-13)15-3)5-9(12)11(7-14)16-4/h5H2,1-2H3/b10-8+,11-9+
InChIKeyWKHBZNOHSPZPCE-GFULKKFKSA-N
MW208.22 g/mol
LogP2.81
Rot. Bonds

About (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile

(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile (PubChem CID 20605375) has the molecular formula C12H8N4 and a molecular weight of 208.22 g/mol. Its IUPAC name is (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile
PubChem CID20605375
Molecular FormulaC12H8N4
Molecular Weight208.22 g/mol
Exact Mass208.07
IUPAC Name(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C/C(=C(/C#N)[N+]#[C-])C1(C)C
InChIInChI=1S/C12H8N4/c1-12(2)8(10(6-13)15-3)5-9(12)11(7-14)16-4/h5H2,1-2H3/b10-8+,11-9+
InChIKeyWKHBZNOHSPZPCE-GFULKKFKSA-N
XLogP2.81
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile (CID 20605375) is (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C/C(=C(/C#N)[N+]#[C-])C1(C)C.
What is the InChIKey of (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile?
The InChIKey is WKHBZNOHSPZPCE-GFULKKFKSA-N. The full InChI is InChI=1S/C12H8N4/c1-12(2)8(10(6-13)15-3)5-9(12)11(7-14)16-4/h5H2,1-2H3/b10-8+,11-9+.
What are the key properties of (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile?
(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile has a molecular weight of 208.22 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2-dimethylcyclobutylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 20605375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).