(2,3-diamino-4-pyridinyl)boronic acid

C5H8BN3O2 — CID 140880810

IUPAC(2,3-diamino-4-pyridinyl)boronic acid
SMILESNc1nccc(B(O)O)c1N
InChIInChI=1S/C5H8BN3O2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2,10-11H,7H2,(H2,8,9)
InChIKeyJOMYRVLPBGOJQE-UHFFFAOYSA-N
MW152.95 g/mol
LogP-2.07
Rot. Bonds1

About (2,3-diamino-4-pyridinyl)boronic acid

(2,3-diamino-4-pyridinyl)boronic acid (PubChem CID 140880810) has the molecular formula C5H8BN3O2 and a molecular weight of 152.95 g/mol. Its IUPAC name is (2,3-diamino-4-pyridinyl)boronic acid.

Molecular Properties

Compound Name(2,3-diamino-4-pyridinyl)boronic acid
PubChem CID140880810
Molecular FormulaC5H8BN3O2
Molecular Weight152.95 g/mol
Exact Mass153.07
IUPAC Name(2,3-diamino-4-pyridinyl)boronic acid
SMILESNc1nccc(B(O)O)c1N
InChIInChI=1S/C5H8BN3O2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2,10-11H,7H2,(H2,8,9)
InChIKeyJOMYRVLPBGOJQE-UHFFFAOYSA-N
XLogP-2.07
TPSA105.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.95
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,3-diamino-4-pyridinyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3-diamino-4-pyridinyl)boronic acid?
The IUPAC name of (2,3-diamino-4-pyridinyl)boronic acid (CID 140880810) is (2,3-diamino-4-pyridinyl)boronic acid.
What is the SMILES notation for (2,3-diamino-4-pyridinyl)boronic acid?
The canonical SMILES for (2,3-diamino-4-pyridinyl)boronic acid is Nc1nccc(B(O)O)c1N.
What is the InChIKey of (2,3-diamino-4-pyridinyl)boronic acid?
The InChIKey is JOMYRVLPBGOJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BN3O2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2,10-11H,7H2,(H2,8,9).
What are the key properties of (2,3-diamino-4-pyridinyl)boronic acid?
(2,3-diamino-4-pyridinyl)boronic acid has a molecular weight of 152.95 g/mol, XLogP of -2.07, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diamino-4-pyridinyl)boronic acid is sourced from PubChem (CID 140880810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).