3-imino-2,4-diisocyanobutanenitrile

C6H4N4 — CID 91402347

IUPAC3-imino-2,4-diisocyanobutanenitrile
SMILES[H]/N=C(\C[N+]#[C-])C(C#N)[N+]#[C-]
InChIInChI=1S/C6H4N4/c1-9-4-5(8)6(3-7)10-2/h6,8H,4H2/b8-5+
InChIKeyCMBLYXXLPFODEA-VMPITWQZSA-N
MW132.13 g/mol
LogP0.74
Rot. Bonds2

About 3-imino-2,4-diisocyanobutanenitrile

3-imino-2,4-diisocyanobutanenitrile (PubChem CID 91402347) has the molecular formula C6H4N4 and a molecular weight of 132.13 g/mol. Its IUPAC name is 3-imino-2,4-diisocyanobutanenitrile.

Molecular Properties

Compound Name3-imino-2,4-diisocyanobutanenitrile
PubChem CID91402347
Molecular FormulaC6H4N4
Molecular Weight132.13 g/mol
Exact Mass132.04
IUPAC Name3-imino-2,4-diisocyanobutanenitrile
SMILES[H]/N=C(\C[N+]#[C-])C(C#N)[N+]#[C-]
InChIInChI=1S/C6H4N4/c1-9-4-5(8)6(3-7)10-2/h6,8H,4H2/b8-5+
InChIKeyCMBLYXXLPFODEA-VMPITWQZSA-N
XLogP0.74
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.13
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-2,4-diisocyanobutanenitrile?
The IUPAC name of 3-imino-2,4-diisocyanobutanenitrile (CID 91402347) is 3-imino-2,4-diisocyanobutanenitrile.
What is the SMILES notation for 3-imino-2,4-diisocyanobutanenitrile?
The canonical SMILES for 3-imino-2,4-diisocyanobutanenitrile is [H]/N=C(\C[N+]#[C-])C(C#N)[N+]#[C-].
What is the InChIKey of 3-imino-2,4-diisocyanobutanenitrile?
The InChIKey is CMBLYXXLPFODEA-VMPITWQZSA-N. The full InChI is InChI=1S/C6H4N4/c1-9-4-5(8)6(3-7)10-2/h6,8H,4H2/b8-5+.
What are the key properties of 3-imino-2,4-diisocyanobutanenitrile?
3-imino-2,4-diisocyanobutanenitrile has a molecular weight of 132.13 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2,4-diisocyanobutanenitrile is sourced from PubChem (CID 91402347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).