[cyanato(phenyl)boranyl] cyanate

C8H5BN2O2 — CID 174885567

IUPAC[cyanato(phenyl)boranyl] cyanate
SMILESN#COB(OC#N)c1ccccc1
InChIInChI=1S/C8H5BN2O2/c10-6-12-9(13-7-11)8-4-2-1-3-5-8/h1-5H
InChIKeyQVGBBYUTCZHHDZ-UHFFFAOYSA-N
MW171.95 g/mol
LogP0.38
Rot. Bonds3

About [cyanato(phenyl)boranyl] cyanate

[cyanato(phenyl)boranyl] cyanate (PubChem CID 174885567) has the molecular formula C8H5BN2O2 and a molecular weight of 171.95 g/mol. Its IUPAC name is [cyanato(phenyl)boranyl] cyanate.

Molecular Properties

Compound Name[cyanato(phenyl)boranyl] cyanate
PubChem CID174885567
Molecular FormulaC8H5BN2O2
Molecular Weight171.95 g/mol
Exact Mass172.04
IUPAC Name[cyanato(phenyl)boranyl] cyanate
SMILESN#COB(OC#N)c1ccccc1
InChIInChI=1S/C8H5BN2O2/c10-6-12-9(13-7-11)8-4-2-1-3-5-8/h1-5H
InChIKeyQVGBBYUTCZHHDZ-UHFFFAOYSA-N
XLogP0.38
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.95
LogP ≤ 50.38
H-Bond Donors ≤ 50
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 [cyanato(phenyl)boranyl] cyanate?
The IUPAC name of [cyanato(phenyl)boranyl] cyanate (CID 174885567) is [cyanato(phenyl)boranyl] cyanate.
What is the SMILES notation for [cyanato(phenyl)boranyl] cyanate?
The canonical SMILES for [cyanato(phenyl)boranyl] cyanate is N#COB(OC#N)c1ccccc1.
What is the InChIKey of [cyanato(phenyl)boranyl] cyanate?
The InChIKey is QVGBBYUTCZHHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BN2O2/c10-6-12-9(13-7-11)8-4-2-1-3-5-8/h1-5H.
What are the key properties of [cyanato(phenyl)boranyl] cyanate?
[cyanato(phenyl)boranyl] cyanate has a molecular weight of 171.95 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyanato(phenyl)boranyl] cyanate is sourced from PubChem (CID 174885567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).