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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Related Compounds

2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
CID 76828554
2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
CID 72572181
2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile
CID 59760724
2-[5-[cyano(isocyano)methylidene]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
CID 22964366
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
CID 76766325
(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile
CID 155625770
2-[(5E)-5-[cyano(isocyano)methylidene]thiophen-2-ylidene]propanedinitrile
CID 88853104
(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
CID 168853223
2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile
CID 59858231
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-difluoro-3,6-bis(3,4,5-trifluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123864529
2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
CID 74009399

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).