cyanomethylcarbamoyloxy(phenyl)borinic acid

C9H9BN2O3 — CID 87601305

IUPACcyanomethylcarbamoyloxy(phenyl)borinic acid
SMILESN#CCNC(=O)OB(O)c1ccccc1
InChIInChI=1S/C9H9BN2O3/c11-6-7-12-9(13)15-10(14)8-4-2-1-3-5-8/h1-5,14H,7H2,(H,12,13)
InChIKeyYVBLCRKZFZUWFB-UHFFFAOYSA-N
MW203.99 g/mol
LogP-0.38
Rot. Bonds3

About cyanomethylcarbamoyloxy(phenyl)borinic acid

cyanomethylcarbamoyloxy(phenyl)borinic acid (PubChem CID 87601305) has the molecular formula C9H9BN2O3 and a molecular weight of 203.99 g/mol. Its IUPAC name is cyanomethylcarbamoyloxy(phenyl)borinic acid.

Molecular Properties

Compound Namecyanomethylcarbamoyloxy(phenyl)borinic acid
PubChem CID87601305
Molecular FormulaC9H9BN2O3
Molecular Weight203.99 g/mol
Exact Mass204.07
IUPAC Namecyanomethylcarbamoyloxy(phenyl)borinic acid
SMILESN#CCNC(=O)OB(O)c1ccccc1
InChIInChI=1S/C9H9BN2O3/c11-6-7-12-9(13)15-10(14)8-4-2-1-3-5-8/h1-5,14H,7H2,(H,12,13)
InChIKeyYVBLCRKZFZUWFB-UHFFFAOYSA-N
XLogP-0.38
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.99
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanomethylcarbamoyloxy(phenyl)borinic acid?
The IUPAC name of cyanomethylcarbamoyloxy(phenyl)borinic acid (CID 87601305) is cyanomethylcarbamoyloxy(phenyl)borinic acid.
What is the SMILES notation for cyanomethylcarbamoyloxy(phenyl)borinic acid?
The canonical SMILES for cyanomethylcarbamoyloxy(phenyl)borinic acid is N#CCNC(=O)OB(O)c1ccccc1.
What is the InChIKey of cyanomethylcarbamoyloxy(phenyl)borinic acid?
The InChIKey is YVBLCRKZFZUWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BN2O3/c11-6-7-12-9(13)15-10(14)8-4-2-1-3-5-8/h1-5,14H,7H2,(H,12,13).
What are the key properties of cyanomethylcarbamoyloxy(phenyl)borinic acid?
cyanomethylcarbamoyloxy(phenyl)borinic acid has a molecular weight of 203.99 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethylcarbamoyloxy(phenyl)borinic acid is sourced from PubChem (CID 87601305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).