(3-chloro-2-cyclopropylphenoxy)boronic acid

C9H10BClO3 — CID 170651188

IUPAC(3-chloro-2-cyclopropylphenoxy)boronic acid
SMILESOB(O)Oc1cccc(Cl)c1C1CC1
InChIInChI=1S/C9H10BClO3/c11-7-2-1-3-8(14-10(12)13)9(7)6-4-5-6/h1-3,6,12-13H,4-5H2
InChIKeyAYPRXIBYCKUOAJ-UHFFFAOYSA-N
MW212.44 g/mol
LogP1.57
Rot. Bonds3

About (3-chloro-2-cyclopropylphenoxy)boronic acid

(3-chloro-2-cyclopropylphenoxy)boronic acid (PubChem CID 170651188) has the molecular formula C9H10BClO3 and a molecular weight of 212.44 g/mol. Its IUPAC name is (3-chloro-2-cyclopropylphenoxy)boronic acid.

Molecular Properties

Compound Name(3-chloro-2-cyclopropylphenoxy)boronic acid
PubChem CID170651188
Molecular FormulaC9H10BClO3
Molecular Weight212.44 g/mol
Exact Mass212.04
IUPAC Name(3-chloro-2-cyclopropylphenoxy)boronic acid
SMILESOB(O)Oc1cccc(Cl)c1C1CC1
InChIInChI=1S/C9H10BClO3/c11-7-2-1-3-8(14-10(12)13)9(7)6-4-5-6/h1-3,6,12-13H,4-5H2
InChIKeyAYPRXIBYCKUOAJ-UHFFFAOYSA-N
XLogP1.57
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.44
LogP ≤ 51.57
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 (3-chloro-2-cyclopropylphenoxy)boronic acid?
The IUPAC name of (3-chloro-2-cyclopropylphenoxy)boronic acid (CID 170651188) is (3-chloro-2-cyclopropylphenoxy)boronic acid.
What is the SMILES notation for (3-chloro-2-cyclopropylphenoxy)boronic acid?
The canonical SMILES for (3-chloro-2-cyclopropylphenoxy)boronic acid is OB(O)Oc1cccc(Cl)c1C1CC1.
What is the InChIKey of (3-chloro-2-cyclopropylphenoxy)boronic acid?
The InChIKey is AYPRXIBYCKUOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BClO3/c11-7-2-1-3-8(14-10(12)13)9(7)6-4-5-6/h1-3,6,12-13H,4-5H2.
What are the key properties of (3-chloro-2-cyclopropylphenoxy)boronic acid?
(3-chloro-2-cyclopropylphenoxy)boronic acid has a molecular weight of 212.44 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-cyclopropylphenoxy)boronic acid is sourced from PubChem (CID 170651188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).