(5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid

C6H5BN2O3 — CID 91882730

IUPAC(5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid
SMILESN#Cc1cc(B(O)O)c[nH]c1=O
InChIInChI=1S/C6H5BN2O3/c8-2-4-1-5(7(11)12)3-9-6(4)10/h1,3,11-12H,(H,9,10)
InChIKeyGUBWMPJXVQQXKP-UHFFFAOYSA-N
MW163.93 g/mol
LogP-2.07
Rot. Bonds1

About (5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid

(5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid (PubChem CID 91882730) has the molecular formula C6H5BN2O3 and a molecular weight of 163.93 g/mol. Its IUPAC name is (5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid.

Molecular Properties

Compound Name(5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid
PubChem CID91882730
Molecular FormulaC6H5BN2O3
Molecular Weight163.93 g/mol
Exact Mass164.04
IUPAC Name(5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid
SMILESN#Cc1cc(B(O)O)c[nH]c1=O
InChIInChI=1S/C6H5BN2O3/c8-2-4-1-5(7(11)12)3-9-6(4)10/h1,3,11-12H,(H,9,10)
InChIKeyGUBWMPJXVQQXKP-UHFFFAOYSA-N
XLogP-2.07
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.93
LogP ≤ 5-2.07
H-Bond Donors ≤ 53
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-cyano-6-oxo-1H-pyridin-3-yl)boronic acid?
The IUPAC name of (5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid (CID 91882730) is (5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid.
What is the SMILES notation for (5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid?
The canonical SMILES for (5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid is N#Cc1cc(B(O)O)c[nH]c1=O.
What is the InChIKey of (5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid?
The InChIKey is GUBWMPJXVQQXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BN2O3/c8-2-4-1-5(7(11)12)3-9-6(4)10/h1,3,11-12H,(H,9,10).
What are the key properties of (5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid?
(5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid has a molecular weight of 163.93 g/mol, XLogP of -2.07, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid is sourced from PubChem (CID 91882730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).