methylcarbamoyloxy(phenyl)borinic acid

C8H10BNO3 — CID 66801130

IUPACmethylcarbamoyloxy(phenyl)borinic acid
SMILESCNC(=O)OB(O)c1ccccc1
InChIInChI=1S/C8H10BNO3/c1-10-8(11)13-9(12)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)
InChIKeyPETWTKKHVXHCNU-UHFFFAOYSA-N
MW178.98 g/mol
LogP-0.27
Rot. Bonds2

About methylcarbamoyloxy(phenyl)borinic acid

methylcarbamoyloxy(phenyl)borinic acid (PubChem CID 66801130) has the molecular formula C8H10BNO3 and a molecular weight of 178.98 g/mol. Its IUPAC name is methylcarbamoyloxy(phenyl)borinic acid.

Molecular Properties

Compound Namemethylcarbamoyloxy(phenyl)borinic acid
PubChem CID66801130
Molecular FormulaC8H10BNO3
Molecular Weight178.98 g/mol
Exact Mass179.08
IUPAC Namemethylcarbamoyloxy(phenyl)borinic acid
SMILESCNC(=O)OB(O)c1ccccc1
InChIInChI=1S/C8H10BNO3/c1-10-8(11)13-9(12)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)
InChIKeyPETWTKKHVXHCNU-UHFFFAOYSA-N
XLogP-0.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.98
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylcarbamoyloxy(phenyl)borinic acid?
The IUPAC name of methylcarbamoyloxy(phenyl)borinic acid (CID 66801130) is methylcarbamoyloxy(phenyl)borinic acid.
What is the SMILES notation for methylcarbamoyloxy(phenyl)borinic acid?
The canonical SMILES for methylcarbamoyloxy(phenyl)borinic acid is CNC(=O)OB(O)c1ccccc1.
What is the InChIKey of methylcarbamoyloxy(phenyl)borinic acid?
The InChIKey is PETWTKKHVXHCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BNO3/c1-10-8(11)13-9(12)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11).
What are the key properties of methylcarbamoyloxy(phenyl)borinic acid?
methylcarbamoyloxy(phenyl)borinic acid has a molecular weight of 178.98 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylcarbamoyloxy(phenyl)borinic acid is sourced from PubChem (CID 66801130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).