[cyanato(hydroxy)phosphoryl]oxyboronic acid

CH3BNO6P — CID 175426984

IUPAC[cyanato(hydroxy)phosphoryl]oxyboronic acid
SMILESN#COP(=O)(O)OB(O)O
InChIInChI=1S/CH3BNO6P/c3-1-8-10(6,7)9-2(4)5/h4-5H,(H,6,7)
InChIKeyDQSWXQJCEFTTFW-UHFFFAOYSA-N
MW166.82 g/mol
LogP-1.43
Rot. Bonds3

About [cyanato(hydroxy)phosphoryl]oxyboronic acid

[cyanato(hydroxy)phosphoryl]oxyboronic acid (PubChem CID 175426984) has the molecular formula CH3BNO6P and a molecular weight of 166.82 g/mol. Its IUPAC name is [cyanato(hydroxy)phosphoryl]oxyboronic acid.

Molecular Properties

Compound Name[cyanato(hydroxy)phosphoryl]oxyboronic acid
PubChem CID175426984
Molecular FormulaCH3BNO6P
Molecular Weight166.82 g/mol
Exact Mass166.98
IUPAC Name[cyanato(hydroxy)phosphoryl]oxyboronic acid
SMILESN#COP(=O)(O)OB(O)O
InChIInChI=1S/CH3BNO6P/c3-1-8-10(6,7)9-2(4)5/h4-5H,(H,6,7)
InChIKeyDQSWXQJCEFTTFW-UHFFFAOYSA-N
XLogP-1.43
TPSA120.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.82
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [cyanato(hydroxy)phosphoryl]oxyboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid
CID 174376463
[cyanato(cyano)phosphoryl] cyanate
CID 151662498
calcium;magnesium;hydride;phosphonooxyboronic acid
CID 174726603
boric acid;phosphoric acid;hydrate
CID 172863992
dipotassium;borono phosphate
CID 139258522
CID 173167224
CID 173167224
cyanamide;diphosphono hydrogen phosphate
CID 174604017
cyanophosphonic acid;silane
CID 175522157
phosphoric acid;hexahydrate
CID 158346288
phosphoric acid;hydrate
CID 22023151
phosphoric acid;octahydrate
CID 173160172
phosphoric acid;trihydrate
CID 18988970

Frequently Asked Questions

What is the IUPAC name of [cyanato(hydroxy)phosphoryl]oxyboronic acid?
The IUPAC name of [cyanato(hydroxy)phosphoryl]oxyboronic acid (CID 175426984) is [cyanato(hydroxy)phosphoryl]oxyboronic acid.
What is the SMILES notation for [cyanato(hydroxy)phosphoryl]oxyboronic acid?
The canonical SMILES for [cyanato(hydroxy)phosphoryl]oxyboronic acid is N#COP(=O)(O)OB(O)O.
What is the InChIKey of [cyanato(hydroxy)phosphoryl]oxyboronic acid?
The InChIKey is DQSWXQJCEFTTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3BNO6P/c3-1-8-10(6,7)9-2(4)5/h4-5H,(H,6,7).
What are the key properties of [cyanato(hydroxy)phosphoryl]oxyboronic acid?
[cyanato(hydroxy)phosphoryl]oxyboronic acid has a molecular weight of 166.82 g/mol, XLogP of -1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyanato(hydroxy)phosphoryl]oxyboronic acid is sourced from PubChem (CID 175426984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).