phenoxycarbonylboronic acid

C7H7BO4 — CID 67066980

IUPACphenoxycarbonylboronic acid
SMILESO=C(Oc1ccccc1)B(O)O
InChIInChI=1S/C7H7BO4/c9-7(8(10)11)12-6-4-2-1-3-5-6/h1-5,10-11H
InChIKeyBCMYMUMKMANXPI-UHFFFAOYSA-N
MW165.94 g/mol
LogP0.24
Rot. Bonds2

About phenoxycarbonylboronic acid

phenoxycarbonylboronic acid (PubChem CID 67066980) has the molecular formula C7H7BO4 and a molecular weight of 165.94 g/mol. Its IUPAC name is phenoxycarbonylboronic acid.

Molecular Properties

Compound Namephenoxycarbonylboronic acid
PubChem CID67066980
Molecular FormulaC7H7BO4
Molecular Weight165.94 g/mol
Exact Mass166.04
IUPAC Namephenoxycarbonylboronic acid
SMILESO=C(Oc1ccccc1)B(O)O
InChIInChI=1S/C7H7BO4/c9-7(8(10)11)12-6-4-2-1-3-5-6/h1-5,10-11H
InChIKeyBCMYMUMKMANXPI-UHFFFAOYSA-N
XLogP0.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.94
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

boric acid;phenoxybenzene
CID 66799508
diphenyl oxalate;ethane
CID 162013592
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
iron;phenyl carbonochloridate
CID 159914445
azanium phenyl carbonate
CID 21418846
disodium phenyl carbonate
CID 175143803
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715
phenyl hydrogen carbonate;sulfur dioxide
CID 67864453
phenyl acetate;hydroiodide
CID 172788123
aluminum phenyl carbonate
CID 175478970
phenyl N-phenoxycarbonylcarbamate
CID 11043392

Frequently Asked Questions

What is the IUPAC name of phenoxycarbonylboronic acid?
The IUPAC name of phenoxycarbonylboronic acid (CID 67066980) is phenoxycarbonylboronic acid.
What is the SMILES notation for phenoxycarbonylboronic acid?
The canonical SMILES for phenoxycarbonylboronic acid is O=C(Oc1ccccc1)B(O)O.
What is the InChIKey of phenoxycarbonylboronic acid?
The InChIKey is BCMYMUMKMANXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO4/c9-7(8(10)11)12-6-4-2-1-3-5-6/h1-5,10-11H.
What are the key properties of phenoxycarbonylboronic acid?
phenoxycarbonylboronic acid has a molecular weight of 165.94 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxycarbonylboronic acid is sourced from PubChem (CID 67066980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).