2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole

C17H13BBrN3 — CID 58036535

IUPAC2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole
SMILESBrB1N(c2ccccc2)c2ccccc2N1c1ccccn1
InChIInChI=1S/C17H13BBrN3/c19-18-21(14-8-2-1-3-9-14)15-10-4-5-11-16(15)22(18)17-12-6-7-13-20-17/h1-13H
InChIKeyHHWGLYUJJPUBHU-UHFFFAOYSA-N
MW350.03 g/mol
LogP4.75
Rot. Bonds2

About 2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole

2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole (PubChem CID 58036535) has the molecular formula C17H13BBrN3 and a molecular weight of 350.03 g/mol. Its IUPAC name is 2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole
PubChem CID58036535
Molecular FormulaC17H13BBrN3
Molecular Weight350.03 g/mol
Exact Mass349.04
IUPAC Name2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole
SMILESBrB1N(c2ccccc2)c2ccccc2N1c1ccccn1
InChIInChI=1S/C17H13BBrN3/c19-18-21(14-8-2-1-3-9-14)15-10-4-5-11-16(15)22(18)17-12-6-7-13-20-17/h1-13H
InChIKeyHHWGLYUJJPUBHU-UHFFFAOYSA-N
XLogP4.75
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.03
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole?
The IUPAC name of 2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole (CID 58036535) is 2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole.
What is the SMILES notation for 2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole?
The canonical SMILES for 2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole is BrB1N(c2ccccc2)c2ccccc2N1c1ccccn1.
What is the InChIKey of 2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole?
The InChIKey is HHWGLYUJJPUBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BBrN3/c19-18-21(14-8-2-1-3-9-14)15-10-4-5-11-16(15)22(18)17-12-6-7-13-20-17/h1-13H.
What are the key properties of 2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole?
2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole has a molecular weight of 350.03 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole is sourced from PubChem (CID 58036535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).