oxalyl diisocyanate tetrafluoroborate

C4BF4N2O4- — CID 175694449

IUPACoxalyl diisocyanate tetrafluoroborate
SMILESF[B-](F)(F)F.O=C=NC(=O)C(=O)N=C=O
InChIInChI=1S/C4N2O4.BF4/c7-1-5-3(9)4(10)6-2-8;2-1(3,4)5/q;-1
InChIKeyIZNHBIGETDGDIE-UHFFFAOYSA-N
MW226.86 g/mol
LogP0.01
Rot. Bonds

About oxalyl diisocyanate tetrafluoroborate

oxalyl diisocyanate tetrafluoroborate (PubChem CID 175694449) has the molecular formula C4BF4N2O4- and a molecular weight of 226.86 g/mol. Its IUPAC name is oxalyl diisocyanate tetrafluoroborate.

Molecular Properties

Compound Nameoxalyl diisocyanate tetrafluoroborate
PubChem CID175694449
Molecular FormulaC4BF4N2O4-
Molecular Weight226.86 g/mol
Exact Mass226.99
IUPAC Nameoxalyl diisocyanate tetrafluoroborate
SMILESF[B-](F)(F)F.O=C=NC(=O)C(=O)N=C=O
InChIInChI=1S/C4N2O4.BF4/c7-1-5-3(9)4(10)6-2-8;2-1(3,4)5/q;-1
InChIKeyIZNHBIGETDGDIE-UHFFFAOYSA-N
XLogP0.01
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.86
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 oxalyl diisocyanate tetrafluoroborate?
The IUPAC name of oxalyl diisocyanate tetrafluoroborate (CID 175694449) is oxalyl diisocyanate tetrafluoroborate.
What is the SMILES notation for oxalyl diisocyanate tetrafluoroborate?
The canonical SMILES for oxalyl diisocyanate tetrafluoroborate is F[B-](F)(F)F.O=C=NC(=O)C(=O)N=C=O.
What is the InChIKey of oxalyl diisocyanate tetrafluoroborate?
The InChIKey is IZNHBIGETDGDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4N2O4.BF4/c7-1-5-3(9)4(10)6-2-8;2-1(3,4)5/q;-1.
What are the key properties of oxalyl diisocyanate tetrafluoroborate?
oxalyl diisocyanate tetrafluoroborate has a molecular weight of 226.86 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalyl diisocyanate tetrafluoroborate is sourced from PubChem (CID 175694449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).