(5-cyano-3-pyridinyl)iodanuidylboronic acid

C6H5BIN2O2- — CID 163861546

IUPAC(5-cyano-3-pyridinyl)iodanuidylboronic acid
SMILESN#Cc1cncc([I-]B(O)O)c1
InChIInChI=1S/C6H5BIN2O2/c9-2-5-1-6(4-10-3-5)8-7(11)12/h1,3-4,11-12H/q-1
InChIKeyOATNFCGINWWTJJ-UHFFFAOYSA-N
MW274.83 g/mol
LogP-3.82
Rot. Bonds2

About (5-cyano-3-pyridinyl)iodanuidylboronic acid

(5-cyano-3-pyridinyl)iodanuidylboronic acid (PubChem CID 163861546) has the molecular formula C6H5BIN2O2- and a molecular weight of 274.83 g/mol. Its IUPAC name is (5-cyano-3-pyridinyl)iodanuidylboronic acid.

Molecular Properties

Compound Name(5-cyano-3-pyridinyl)iodanuidylboronic acid
PubChem CID163861546
Molecular FormulaC6H5BIN2O2-
Molecular Weight274.83 g/mol
Exact Mass274.95
IUPAC Name(5-cyano-3-pyridinyl)iodanuidylboronic acid
SMILESN#Cc1cncc([I-]B(O)O)c1
InChIInChI=1S/C6H5BIN2O2/c9-2-5-1-6(4-10-3-5)8-7(11)12/h1,3-4,11-12H/q-1
InChIKeyOATNFCGINWWTJJ-UHFFFAOYSA-N
XLogP-3.82
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.83
LogP ≤ 5-3.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-3-pyridinyl)iodanuidylboronic acid?
The IUPAC name of (5-cyano-3-pyridinyl)iodanuidylboronic acid (CID 163861546) is (5-cyano-3-pyridinyl)iodanuidylboronic acid.
What is the SMILES notation for (5-cyano-3-pyridinyl)iodanuidylboronic acid?
The canonical SMILES for (5-cyano-3-pyridinyl)iodanuidylboronic acid is N#Cc1cncc([I-]B(O)O)c1.
What is the InChIKey of (5-cyano-3-pyridinyl)iodanuidylboronic acid?
The InChIKey is OATNFCGINWWTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BIN2O2/c9-2-5-1-6(4-10-3-5)8-7(11)12/h1,3-4,11-12H/q-1.
What are the key properties of (5-cyano-3-pyridinyl)iodanuidylboronic acid?
(5-cyano-3-pyridinyl)iodanuidylboronic acid has a molecular weight of 274.83 g/mol, XLogP of -3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-3-pyridinyl)iodanuidylboronic acid is sourced from PubChem (CID 163861546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).