(6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate

C6H9BClNO3 — CID 71432814

IUPAC(6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate
SMILESCc1cc(B(O)O)cnc1Cl.O
InChIInChI=1S/C6H7BClNO2.H2O/c1-4-2-5(7(10)11)3-9-6(4)8;/h2-3,10-11H,1H3;1H2
InChIKeyCKBNYGGGQCIDRG-UHFFFAOYSA-N
MW189.41 g/mol
LogP-1.10
Rot. Bonds1

About (6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate

(6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate (PubChem CID 71432814) has the molecular formula C6H9BClNO3 and a molecular weight of 189.41 g/mol. Its IUPAC name is (6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate.

Molecular Properties

Compound Name(6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate
PubChem CID71432814
Molecular FormulaC6H9BClNO3
Molecular Weight189.41 g/mol
Exact Mass189.04
IUPAC Name(6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate
SMILESCc1cc(B(O)O)cnc1Cl.O
InChIInChI=1S/C6H7BClNO2.H2O/c1-4-2-5(7(10)11)3-9-6(4)8;/h2-3,10-11H,1H3;1H2
InChIKeyCKBNYGGGQCIDRG-UHFFFAOYSA-N
XLogP-1.10
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.41
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate?
The IUPAC name of (6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate (CID 71432814) is (6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate.
What is the SMILES notation for (6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate?
The canonical SMILES for (6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate is Cc1cc(B(O)O)cnc1Cl.O.
What is the InChIKey of (6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate?
The InChIKey is CKBNYGGGQCIDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BClNO2.H2O/c1-4-2-5(7(10)11)3-9-6(4)8;/h2-3,10-11H,1H3;1H2.
What are the key properties of (6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate?
(6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate has a molecular weight of 189.41 g/mol, XLogP of -1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate is sourced from PubChem (CID 71432814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).