(2-cyano-3-pyridinyl)boronic acid

C6H5BN2O2 — CID 44755172

IUPAC(2-cyano-3-pyridinyl)boronic acid
SMILESN#Cc1ncccc1B(O)O
InChIInChI=1S/C6H5BN2O2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-3,10-11H
InChIKeyCXEXJQAXEPPQHH-UHFFFAOYSA-N
MW147.93 g/mol
LogP-1.37
Rot. Bonds1

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

(2-cyano-3-pyridinyl)boronic acid (PubChem CID 44755172) has the molecular formula C6H5BN2O2 and a molecular weight of 147.93 g/mol. Its IUPAC name is (2-cyano-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(2-cyano-3-pyridinyl)boronic acid
PubChem CID44755172
Molecular FormulaC6H5BN2O2
Molecular Weight147.93 g/mol
Exact Mass148.04
IUPAC Name(2-cyano-3-pyridinyl)boronic acid
SMILESN#Cc1ncccc1B(O)O
InChIInChI=1S/C6H5BN2O2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-3,10-11H
InChIKeyCXEXJQAXEPPQHH-UHFFFAOYSA-N
XLogP-1.37
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.93
LogP ≤ 5-1.37
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 (2-cyano-3-pyridinyl)boronic acid?
The IUPAC name of (2-cyano-3-pyridinyl)boronic acid (CID 44755172) is (2-cyano-3-pyridinyl)boronic acid.
What is the SMILES notation for (2-cyano-3-pyridinyl)boronic acid?
The canonical SMILES for (2-cyano-3-pyridinyl)boronic acid is N#Cc1ncccc1B(O)O.
What is the InChIKey of (2-cyano-3-pyridinyl)boronic acid?
The InChIKey is CXEXJQAXEPPQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BN2O2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-3,10-11H.
What are the key properties of (2-cyano-3-pyridinyl)boronic acid?
(2-cyano-3-pyridinyl)boronic acid has a molecular weight of 147.93 g/mol, XLogP of -1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-3-pyridinyl)boronic acid is sourced from PubChem (CID 44755172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).