methoxycarbonyloxy(phenyl)borinic acid

C8H9BO4 — CID 66960185

IUPACmethoxycarbonyloxy(phenyl)borinic acid
SMILESCOC(=O)OB(O)c1ccccc1
InChIInChI=1S/C8H9BO4/c1-12-8(10)13-9(11)7-5-3-2-4-6-7/h2-6,11H,1H3
InChIKeyKEOWKXDIDHWRKP-UHFFFAOYSA-N
MW179.97 g/mol
LogP0.16
Rot. Bonds2

About methoxycarbonyloxy(phenyl)borinic acid

methoxycarbonyloxy(phenyl)borinic acid (PubChem CID 66960185) has the molecular formula C8H9BO4 and a molecular weight of 179.97 g/mol. Its IUPAC name is methoxycarbonyloxy(phenyl)borinic acid.

Molecular Properties

Compound Namemethoxycarbonyloxy(phenyl)borinic acid
PubChem CID66960185
Molecular FormulaC8H9BO4
Molecular Weight179.97 g/mol
Exact Mass180.06
IUPAC Namemethoxycarbonyloxy(phenyl)borinic acid
SMILESCOC(=O)OB(O)c1ccccc1
InChIInChI=1S/C8H9BO4/c1-12-8(10)13-9(11)7-5-3-2-4-6-7/h2-6,11H,1H3
InChIKeyKEOWKXDIDHWRKP-UHFFFAOYSA-N
XLogP0.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.97
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methoxycarbonyloxy(phenyl)borinic acid?
The IUPAC name of methoxycarbonyloxy(phenyl)borinic acid (CID 66960185) is methoxycarbonyloxy(phenyl)borinic acid.
What is the SMILES notation for methoxycarbonyloxy(phenyl)borinic acid?
The canonical SMILES for methoxycarbonyloxy(phenyl)borinic acid is COC(=O)OB(O)c1ccccc1.
What is the InChIKey of methoxycarbonyloxy(phenyl)borinic acid?
The InChIKey is KEOWKXDIDHWRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO4/c1-12-8(10)13-9(11)7-5-3-2-4-6-7/h2-6,11H,1H3.
What are the key properties of methoxycarbonyloxy(phenyl)borinic acid?
methoxycarbonyloxy(phenyl)borinic acid has a molecular weight of 179.97 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyloxy(phenyl)borinic acid is sourced from PubChem (CID 66960185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).