2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile

C9N4O — CID 72572184

IUPAC2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
SMILES[C-]#[N+]C(C#N)=c1c(=O)c1=C(C#N)C#N
InChIInChI=1S/C9N4O/c1-13-6(4-12)8-7(9(8)14)5(2-10)3-11
InChIKeyFAZWGFXHSYRLHD-UHFFFAOYSA-N
MW180.13 g/mol
LogP-1.33
Rot. Bonds

About 2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile

2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile (PubChem CID 72572184) has the molecular formula C9N4O and a molecular weight of 180.13 g/mol. Its IUPAC name is 2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
PubChem CID72572184
Molecular FormulaC9N4O
Molecular Weight180.13 g/mol
Exact Mass180.01
IUPAC Name2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
SMILES[C-]#[N+]C(C#N)=c1c(=O)c1=C(C#N)C#N
InChIInChI=1S/C9N4O/c1-13-6(4-12)8-7(9(8)14)5(2-10)3-11
InChIKeyFAZWGFXHSYRLHD-UHFFFAOYSA-N
XLogP-1.33
TPSA92.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile?
The IUPAC name of 2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile (CID 72572184) is 2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile?
The canonical SMILES for 2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile is [C-]#[N+]C(C#N)=c1c(=O)c1=C(C#N)C#N.
What is the InChIKey of 2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile?
The InChIKey is FAZWGFXHSYRLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9N4O/c1-13-6(4-12)8-7(9(8)14)5(2-10)3-11.
What are the key properties of 2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile?
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile has a molecular weight of 180.13 g/mol, XLogP of -1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile is sourced from PubChem (CID 72572184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).