(5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid

C8H11BClNO3 — CID 53216339

IUPAC(5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid
SMILESCC(C)Oc1ncc(Cl)cc1B(O)O
InChIInChI=1S/C8H11BClNO3/c1-5(2)14-8-7(9(12)13)3-6(10)4-11-8/h3-5,12-13H,1-2H3
InChIKeyNMVYPCNDMPTZQR-UHFFFAOYSA-N
MW215.44 g/mol
LogP0.20
Rot. Bonds3

About (5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid

(5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid (PubChem CID 53216339) has the molecular formula C8H11BClNO3 and a molecular weight of 215.44 g/mol. Its IUPAC name is (5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid
PubChem CID53216339
Molecular FormulaC8H11BClNO3
Molecular Weight215.44 g/mol
Exact Mass215.05
IUPAC Name(5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid
SMILESCC(C)Oc1ncc(Cl)cc1B(O)O
InChIInChI=1S/C8H11BClNO3/c1-5(2)14-8-7(9(12)13)3-6(10)4-11-8/h3-5,12-13H,1-2H3
InChIKeyNMVYPCNDMPTZQR-UHFFFAOYSA-N
XLogP0.20
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.44
LogP ≤ 50.20
H-Bond Donors ≤ 52
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 (5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid?
The IUPAC name of (5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid (CID 53216339) is (5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid.
What is the SMILES notation for (5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid?
The canonical SMILES for (5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid is CC(C)Oc1ncc(Cl)cc1B(O)O.
What is the InChIKey of (5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid?
The InChIKey is NMVYPCNDMPTZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BClNO3/c1-5(2)14-8-7(9(12)13)3-6(10)4-11-8/h3-5,12-13H,1-2H3.
What are the key properties of (5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid?
(5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid has a molecular weight of 215.44 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid is sourced from PubChem (CID 53216339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).