bis(2-(azidomethyl)pyran-4-one);nickel

C12H10N6NiO4 — CID 10428640

IUPACbis(2-(azidomethyl)pyran-4-one);nickel
SMILES[N-]=[N+]=NCc1cc(=O)cco1.[N-]=[N+]=NCc1cc(=O)cco1.[Ni]
InChIInChI=1S/2C6H5N3O2.Ni/c2*7-9-8-4-6-3-5(10)1-2-11-6;/h2*1-3H,4H2;
InChIKeyHPSCRXJVDQJNSK-UHFFFAOYSA-N
MW360.94 g/mol
LogP2.90
Rot. Bonds4

About bis(2-(azidomethyl)pyran-4-one);nickel

bis(2-(azidomethyl)pyran-4-one);nickel (PubChem CID 10428640) has the molecular formula C12H10N6NiO4 and a molecular weight of 360.94 g/mol. Its IUPAC name is bis(2-(azidomethyl)pyran-4-one);nickel.

Molecular Properties

Compound Namebis(2-(azidomethyl)pyran-4-one);nickel
PubChem CID10428640
Molecular FormulaC12H10N6NiO4
Molecular Weight360.94 g/mol
Exact Mass360.01
IUPAC Namebis(2-(azidomethyl)pyran-4-one);nickel
SMILES[N-]=[N+]=NCc1cc(=O)cco1.[N-]=[N+]=NCc1cc(=O)cco1.[Ni]
InChIInChI=1S/2C6H5N3O2.Ni/c2*7-9-8-4-6-3-5(10)1-2-11-6;/h2*1-3H,4H2;
InChIKeyHPSCRXJVDQJNSK-UHFFFAOYSA-N
XLogP2.90
TPSA157.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.94
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(azidomethyl)pyran-4-one);nickel?
The IUPAC name of bis(2-(azidomethyl)pyran-4-one);nickel (CID 10428640) is bis(2-(azidomethyl)pyran-4-one);nickel.
What is the SMILES notation for bis(2-(azidomethyl)pyran-4-one);nickel?
The canonical SMILES for bis(2-(azidomethyl)pyran-4-one);nickel is [N-]=[N+]=NCc1cc(=O)cco1.[N-]=[N+]=NCc1cc(=O)cco1.[Ni].
What is the InChIKey of bis(2-(azidomethyl)pyran-4-one);nickel?
The InChIKey is HPSCRXJVDQJNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5N3O2.Ni/c2*7-9-8-4-6-3-5(10)1-2-11-6;/h2*1-3H,4H2;.
What are the key properties of bis(2-(azidomethyl)pyran-4-one);nickel?
bis(2-(azidomethyl)pyran-4-one);nickel has a molecular weight of 360.94 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(azidomethyl)pyran-4-one);nickel is sourced from PubChem (CID 10428640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).