3-(4-bromophenyl)-2H-azirine

C8H6BrN — CID 11241008

IUPAC3-(4-bromophenyl)-2H-azirine
SMILESBrc1ccc(C2=NC2)cc1
InChIInChI=1S/C8H6BrN/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4H,5H2
InChIKeyCBNCYTZVLWARCP-UHFFFAOYSA-N
MW196.05 g/mol
LogP2.25
Rot. Bonds1

About 3-(4-bromophenyl)-2H-azirine

3-(4-bromophenyl)-2H-azirine (PubChem CID 11241008) has the molecular formula C8H6BrN and a molecular weight of 196.05 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2H-azirine.

Molecular Properties

Compound Name3-(4-bromophenyl)-2H-azirine
PubChem CID11241008
Molecular FormulaC8H6BrN
Molecular Weight196.05 g/mol
Exact Mass194.97
IUPAC Name3-(4-bromophenyl)-2H-azirine
SMILESBrc1ccc(C2=NC2)cc1
InChIInChI=1S/C8H6BrN/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4H,5H2
InChIKeyCBNCYTZVLWARCP-UHFFFAOYSA-N
XLogP2.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2H-azirine?
The IUPAC name of 3-(4-bromophenyl)-2H-azirine (CID 11241008) is 3-(4-bromophenyl)-2H-azirine.
What is the SMILES notation for 3-(4-bromophenyl)-2H-azirine?
The canonical SMILES for 3-(4-bromophenyl)-2H-azirine is Brc1ccc(C2=NC2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2H-azirine?
The InChIKey is CBNCYTZVLWARCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4H,5H2.
What are the key properties of 3-(4-bromophenyl)-2H-azirine?
3-(4-bromophenyl)-2H-azirine has a molecular weight of 196.05 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2H-azirine is sourced from PubChem (CID 11241008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).