azido(isocyanato)methane

C2H2N4O — CID 19934317

IUPACazido(isocyanato)methane
SMILES[N-]=[N+]=NCN=C=O
InChIInChI=1S/C2H2N4O/c3-6-5-1-4-2-7/h1H2
InChIKeyGQTXFFQUVJQEIJ-UHFFFAOYSA-N
MW98.06 g/mol
LogP0.59
Rot. Bonds2

About azido(isocyanato)methane

azido(isocyanato)methane (PubChem CID 19934317) has the molecular formula C2H2N4O and a molecular weight of 98.06 g/mol. Its IUPAC name is azido(isocyanato)methane.

Molecular Properties

Compound Nameazido(isocyanato)methane
PubChem CID19934317
Molecular FormulaC2H2N4O
Molecular Weight98.06 g/mol
Exact Mass98.02
IUPAC Nameazido(isocyanato)methane
SMILES[N-]=[N+]=NCN=C=O
InChIInChI=1S/C2H2N4O/c3-6-5-1-4-2-7/h1H2
InChIKeyGQTXFFQUVJQEIJ-UHFFFAOYSA-N
XLogP0.59
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.06
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azido(isocyanato)methane?
The IUPAC name of azido(isocyanato)methane (CID 19934317) is azido(isocyanato)methane.
What is the SMILES notation for azido(isocyanato)methane?
The canonical SMILES for azido(isocyanato)methane is [N-]=[N+]=NCN=C=O.
What is the InChIKey of azido(isocyanato)methane?
The InChIKey is GQTXFFQUVJQEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N4O/c3-6-5-1-4-2-7/h1H2.
What are the key properties of azido(isocyanato)methane?
azido(isocyanato)methane has a molecular weight of 98.06 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azido(isocyanato)methane is sourced from PubChem (CID 19934317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).