(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile

C13H10N4 — CID 59370983

IUPAC(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(C)/C(=C(/C#N)[N+]#[C-])C1(C)C
InChIInChI=1S/C13H10N4/c1-8-11(9(6-14)16-4)13(2,3)12(8)10(7-15)17-5/h8H,1-3H3/b11-9+,12-10+
InChIKeyLBYVLKWHIOVWMX-WGDLNXRISA-N
MW222.25 g/mol
LogP3.06
Rot. Bonds

About (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile

(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile (PubChem CID 59370983) has the molecular formula C13H10N4 and a molecular weight of 222.25 g/mol. Its IUPAC name is (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile
PubChem CID59370983
Molecular FormulaC13H10N4
Molecular Weight222.25 g/mol
Exact Mass222.09
IUPAC Name(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(C)/C(=C(/C#N)[N+]#[C-])C1(C)C
InChIInChI=1S/C13H10N4/c1-8-11(9(6-14)16-4)13(2,3)12(8)10(7-15)17-5/h8H,1-3H3/b11-9+,12-10+
InChIKeyLBYVLKWHIOVWMX-WGDLNXRISA-N
XLogP3.06
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 53.06
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]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile (CID 59370983) is (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C(C)/C(=C(/C#N)[N+]#[C-])C1(C)C.
What is the InChIKey of (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile?
The InChIKey is LBYVLKWHIOVWMX-WGDLNXRISA-N. The full InChI is InChI=1S/C13H10N4/c1-8-11(9(6-14)16-4)13(2,3)12(8)10(7-15)17-5/h8H,1-3H3/b11-9+,12-10+.
What are the key properties of (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile?
(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile has a molecular weight of 222.25 g/mol, XLogP of 3.06, 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]-2,2,4-trimethylcyclobutylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59370983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).