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

C11H6N4 — CID 58480912

IUPAC(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylcyclobutylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C/C(=C(/C#N)[N+]#[C-])C1C
InChIInChI=1S/C11H6N4/c1-7-8(10(5-12)14-2)4-9(7)11(6-13)15-3/h7H,4H2,1H3/b10-8+,11-9+
InChIKeyBNLASODAQSWAJY-GFULKKFKSA-N
MW194.20 g/mol
LogP2.42
Rot. Bonds

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

(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylcyclobutylidene]-2-isocyanoacetonitrile (PubChem CID 58480912) has the molecular formula C11H6N4 and a molecular weight of 194.20 g/mol. Its IUPAC name is (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylcyclobutylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylcyclobutylidene]-2-isocyanoacetonitrile
PubChem CID58480912
Molecular FormulaC11H6N4
Molecular Weight194.20 g/mol
Exact Mass194.06
IUPAC Name(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylcyclobutylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C/C(=C(/C#N)[N+]#[C-])C1C
InChIInChI=1S/C11H6N4/c1-7-8(10(5-12)14-2)4-9(7)11(6-13)15-3/h7H,4H2,1H3/b10-8+,11-9+
InChIKeyBNLASODAQSWAJY-GFULKKFKSA-N
XLogP2.42
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.42
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-methylcyclobutylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylcyclobutylidene]-2-isocyanoacetonitrile (CID 58480912) is (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylcyclobutylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylcyclobutylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylcyclobutylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C/C(=C(/C#N)[N+]#[C-])C1C.
What is the InChIKey of (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylcyclobutylidene]-2-isocyanoacetonitrile?
The InChIKey is BNLASODAQSWAJY-GFULKKFKSA-N. The full InChI is InChI=1S/C11H6N4/c1-7-8(10(5-12)14-2)4-9(7)11(6-13)15-3/h7H,4H2,1H3/b10-8+,11-9+.
What are the key properties of (2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylcyclobutylidene]-2-isocyanoacetonitrile?
(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylcyclobutylidene]-2-isocyanoacetonitrile has a molecular weight of 194.20 g/mol, XLogP of 2.42, 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-methylcyclobutylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58480912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).