azane;cyano dibromoboranylformate

C2H3BBr2N2O2 — CID 87284124

IUPACazane;cyano dibromoboranylformate
SMILESN.N#COC(=O)B(Br)Br
InChIInChI=1S/C2BBr2NO2.H3N/c4-3(5)2(7)8-1-6;/h;1H3
InChIKeyMMDDZAJJIHGXLL-UHFFFAOYSA-N
MW257.68 g/mol
LogP1.63
Rot. Bonds1

About azane;cyano dibromoboranylformate

azane;cyano dibromoboranylformate (PubChem CID 87284124) has the molecular formula C2H3BBr2N2O2 and a molecular weight of 257.68 g/mol. Its IUPAC name is azane;cyano dibromoboranylformate.

Molecular Properties

Compound Nameazane;cyano dibromoboranylformate
PubChem CID87284124
Molecular FormulaC2H3BBr2N2O2
Molecular Weight257.68 g/mol
Exact Mass255.87
IUPAC Nameazane;cyano dibromoboranylformate
SMILESN.N#COC(=O)B(Br)Br
InChIInChI=1S/C2BBr2NO2.H3N/c4-3(5)2(7)8-1-6;/h;1H3
InChIKeyMMDDZAJJIHGXLL-UHFFFAOYSA-N
XLogP1.63
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;cyano dibromoboranylformate?
The IUPAC name of azane;cyano dibromoboranylformate (CID 87284124) is azane;cyano dibromoboranylformate.
What is the SMILES notation for azane;cyano dibromoboranylformate?
The canonical SMILES for azane;cyano dibromoboranylformate is N.N#COC(=O)B(Br)Br.
What is the InChIKey of azane;cyano dibromoboranylformate?
The InChIKey is MMDDZAJJIHGXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2BBr2NO2.H3N/c4-3(5)2(7)8-1-6;/h;1H3.
What are the key properties of azane;cyano dibromoboranylformate?
azane;cyano dibromoboranylformate has a molecular weight of 257.68 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;cyano dibromoboranylformate is sourced from PubChem (CID 87284124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).