4-bromodiazaborinine

C3H2BBrN2 — CID 133064054

IUPAC4-bromodiazaborinine
SMILESBrc1bnncc1
InChIInChI=1S/C3H2BBrN2/c5-3-1-2-6-7-4-3/h1-2H
InChIKeyYRPGPPHYRXUTEA-UHFFFAOYSA-N
MW156.78 g/mol
LogP0.58
Rot. Bonds

About 4-bromodiazaborinine

4-bromodiazaborinine (PubChem CID 133064054) has the molecular formula C3H2BBrN2 and a molecular weight of 156.78 g/mol. Its IUPAC name is 4-bromodiazaborinine.

Molecular Properties

Compound Name4-bromodiazaborinine
PubChem CID133064054
Molecular FormulaC3H2BBrN2
Molecular Weight156.78 g/mol
Exact Mass155.95
IUPAC Name4-bromodiazaborinine
SMILESBrc1bnncc1
InChIInChI=1S/C3H2BBrN2/c5-3-1-2-6-7-4-3/h1-2H
InChIKeyYRPGPPHYRXUTEA-UHFFFAOYSA-N
XLogP0.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.78
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromodiazaborinine?
The IUPAC name of 4-bromodiazaborinine (CID 133064054) is 4-bromodiazaborinine.
What is the SMILES notation for 4-bromodiazaborinine?
The canonical SMILES for 4-bromodiazaborinine is Brc1bnncc1.
What is the InChIKey of 4-bromodiazaborinine?
The InChIKey is YRPGPPHYRXUTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BBrN2/c5-3-1-2-6-7-4-3/h1-2H.
What are the key properties of 4-bromodiazaborinine?
4-bromodiazaborinine has a molecular weight of 156.78 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromodiazaborinine is sourced from PubChem (CID 133064054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).