3,3-diamino-2-isocyanoprop-2-enenitrile

C4H4N4 — CID 153463891

IUPAC3,3-diamino-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]C(C#N)=C(N)N
InChIInChI=1S/C4H4N4/c1-8-3(2-5)4(6)7/h6-7H2
InChIKeyYKBZNJQCWOCWEU-UHFFFAOYSA-N
MW108.10 g/mol
LogP-0.48
Rot. Bonds

About 3,3-diamino-2-isocyanoprop-2-enenitrile

3,3-diamino-2-isocyanoprop-2-enenitrile (PubChem CID 153463891) has the molecular formula C4H4N4 and a molecular weight of 108.10 g/mol. Its IUPAC name is 3,3-diamino-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name3,3-diamino-2-isocyanoprop-2-enenitrile
PubChem CID153463891
Molecular FormulaC4H4N4
Molecular Weight108.10 g/mol
Exact Mass108.04
IUPAC Name3,3-diamino-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]C(C#N)=C(N)N
InChIInChI=1S/C4H4N4/c1-8-3(2-5)4(6)7/h6-7H2
InChIKeyYKBZNJQCWOCWEU-UHFFFAOYSA-N
XLogP-0.48
TPSA80.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3,3-diamino-2-isocyanoprop-2-enenitrile?
The IUPAC name of 3,3-diamino-2-isocyanoprop-2-enenitrile (CID 153463891) is 3,3-diamino-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for 3,3-diamino-2-isocyanoprop-2-enenitrile?
The canonical SMILES for 3,3-diamino-2-isocyanoprop-2-enenitrile is [C-]#[N+]C(C#N)=C(N)N.
What is the InChIKey of 3,3-diamino-2-isocyanoprop-2-enenitrile?
The InChIKey is YKBZNJQCWOCWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4/c1-8-3(2-5)4(6)7/h6-7H2.
What are the key properties of 3,3-diamino-2-isocyanoprop-2-enenitrile?
3,3-diamino-2-isocyanoprop-2-enenitrile has a molecular weight of 108.10 g/mol, XLogP of -0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 153463891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).