(3-propan-2-yloxyphenyl)boronic acid

C9H13BO3 — CID 5083932

IUPAC(3-propan-2-yloxyphenyl)boronic acid
SMILESCC(C)Oc1cccc(B(O)O)c1
InChIInChI=1S/C9H13BO3/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7,11-12H,1-2H3
InChIKeyUKZVUHVNTYDSOP-UHFFFAOYSA-N
MW180.01 g/mol
LogP0.15
Rot. Bonds3

About (3-propan-2-yloxyphenyl)boronic acid

(3-propan-2-yloxyphenyl)boronic acid (PubChem CID 5083932) has the molecular formula C9H13BO3 and a molecular weight of 180.01 g/mol. Its IUPAC name is (3-propan-2-yloxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-propan-2-yloxyphenyl)boronic acid
PubChem CID5083932
Molecular FormulaC9H13BO3
Molecular Weight180.01 g/mol
Exact Mass180.10
IUPAC Name(3-propan-2-yloxyphenyl)boronic acid
SMILESCC(C)Oc1cccc(B(O)O)c1
InChIInChI=1S/C9H13BO3/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7,11-12H,1-2H3
InChIKeyUKZVUHVNTYDSOP-UHFFFAOYSA-N
XLogP0.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.01
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-propan-2-yloxyphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yloxyphenyl)boronic acid?
The IUPAC name of (3-propan-2-yloxyphenyl)boronic acid (CID 5083932) is (3-propan-2-yloxyphenyl)boronic acid.
What is the SMILES notation for (3-propan-2-yloxyphenyl)boronic acid?
The canonical SMILES for (3-propan-2-yloxyphenyl)boronic acid is CC(C)Oc1cccc(B(O)O)c1.
What is the InChIKey of (3-propan-2-yloxyphenyl)boronic acid?
The InChIKey is UKZVUHVNTYDSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO3/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7,11-12H,1-2H3.
What are the key properties of (3-propan-2-yloxyphenyl)boronic acid?
(3-propan-2-yloxyphenyl)boronic acid has a molecular weight of 180.01 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yloxyphenyl)boronic acid is sourced from PubChem (CID 5083932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).