(3-cyano-2-hydroxyphenoxy)boronic acid

C7H6BNO4 — CID 155759558

IUPAC(3-cyano-2-hydroxyphenoxy)boronic acid
SMILESN#Cc1cccc(OB(O)O)c1O
InChIInChI=1S/C7H6BNO4/c9-4-5-2-1-3-6(7(5)10)13-8(11)12/h1-3,10-12H
InChIKeyIFKZQASXDTZOPI-UHFFFAOYSA-N
MW178.94 g/mol
LogP-0.39
Rot. Bonds2

About (3-cyano-2-hydroxyphenoxy)boronic acid

(3-cyano-2-hydroxyphenoxy)boronic acid (PubChem CID 155759558) has the molecular formula C7H6BNO4 and a molecular weight of 178.94 g/mol. Its IUPAC name is (3-cyano-2-hydroxyphenoxy)boronic acid.

Molecular Properties

Compound Name(3-cyano-2-hydroxyphenoxy)boronic acid
PubChem CID155759558
Molecular FormulaC7H6BNO4
Molecular Weight178.94 g/mol
Exact Mass179.04
IUPAC Name(3-cyano-2-hydroxyphenoxy)boronic acid
SMILESN#Cc1cccc(OB(O)O)c1O
InChIInChI=1S/C7H6BNO4/c9-4-5-2-1-3-6(7(5)10)13-8(11)12/h1-3,10-12H
InChIKeyIFKZQASXDTZOPI-UHFFFAOYSA-N
XLogP-0.39
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.94
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (3-cyano-2-hydroxyphenoxy)boronic acid?
The IUPAC name of (3-cyano-2-hydroxyphenoxy)boronic acid (CID 155759558) is (3-cyano-2-hydroxyphenoxy)boronic acid.
What is the SMILES notation for (3-cyano-2-hydroxyphenoxy)boronic acid?
The canonical SMILES for (3-cyano-2-hydroxyphenoxy)boronic acid is N#Cc1cccc(OB(O)O)c1O.
What is the InChIKey of (3-cyano-2-hydroxyphenoxy)boronic acid?
The InChIKey is IFKZQASXDTZOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BNO4/c9-4-5-2-1-3-6(7(5)10)13-8(11)12/h1-3,10-12H.
What are the key properties of (3-cyano-2-hydroxyphenoxy)boronic acid?
(3-cyano-2-hydroxyphenoxy)boronic acid has a molecular weight of 178.94 g/mol, XLogP of -0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-hydroxyphenoxy)boronic acid is sourced from PubChem (CID 155759558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).