[2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid

C7H10B2O7 — CID 23452034

IUPAC[2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid
SMILESOCc1cccc(OB(O)O)c1OB(O)O
InChIInChI=1S/C7H10B2O7/c10-4-5-2-1-3-6(15-8(11)12)7(5)16-9(13)14/h1-3,10-14H,4H2
InChIKeyJIZWHYMNOZAGFZ-UHFFFAOYSA-N
MW227.77 g/mol
LogP-2.12
Rot. Bonds5

About [2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid

[2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid (PubChem CID 23452034) has the molecular formula C7H10B2O7 and a molecular weight of 227.77 g/mol. Its IUPAC name is [2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid
PubChem CID23452034
Molecular FormulaC7H10B2O7
Molecular Weight227.77 g/mol
Exact Mass228.06
IUPAC Name[2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid
SMILESOCc1cccc(OB(O)O)c1OB(O)O
InChIInChI=1S/C7H10B2O7/c10-4-5-2-1-3-6(15-8(11)12)7(5)16-9(13)14/h1-3,10-14H,4H2
InChIKeyJIZWHYMNOZAGFZ-UHFFFAOYSA-N
XLogP-2.12
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.77
LogP ≤ 5-2.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(8-ethylnaphthalen-1-yl)oxyboronic acid
CID 175971110
(2-decoxy-3-methylphenyl)methanol
CID 115956202
[2-[2-(dimethylamino)ethoxy]-3-methylphenyl]methanol
CID 112612503
(9,10-dibromoanthracen-1-yl)oxyboronic acid
CID 174867907
[2-ethoxy-3-(hydroxymethyl)phenyl]methanol
CID 118269330
[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methanol
CID 43471611
(3-methoxy-2-nonoxyphenyl)methanol
CID 43471510
ethenoxyethene;[4-(hydroxymethyl)naphthalen-1-yl]methanol
CID 118354681
3-[2-(hydroxymethyl)-6-methylphenoxy]butan-2-ol
CID 112612422
[3-phenyl-2-(trifluoromethoxy)phenyl]methanol
CID 174537079
[3-methyl-2-(4-phenylbutoxy)phenyl]methanol
CID 114333944
[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]methanol
CID 64567950

Frequently Asked Questions

What is the IUPAC name of [2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid?
The IUPAC name of [2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid (CID 23452034) is [2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid.
What is the SMILES notation for [2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid?
The canonical SMILES for [2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid is OCc1cccc(OB(O)O)c1OB(O)O.
What is the InChIKey of [2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid?
The InChIKey is JIZWHYMNOZAGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10B2O7/c10-4-5-2-1-3-6(15-8(11)12)7(5)16-9(13)14/h1-3,10-14H,4H2.
What are the key properties of [2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid?
[2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid has a molecular weight of 227.77 g/mol, XLogP of -2.12, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid is sourced from PubChem (CID 23452034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).