1-(1-azidoethenyl)-3-bromobenzene

C8H6BrN3 — CID 138969795

IUPAC1-(1-azidoethenyl)-3-bromobenzene
SMILESC=C(N=[N+]=[N-])c1cccc(Br)c1
InChIInChI=1S/C8H6BrN3/c1-6(11-12-10)7-3-2-4-8(9)5-7/h2-5H,1H2
InChIKeyQLVLHVNIDBKBQA-UHFFFAOYSA-N
MW224.06 g/mol
LogP3.73
Rot. Bonds2

About 1-(1-azidoethenyl)-3-bromobenzene

1-(1-azidoethenyl)-3-bromobenzene (PubChem CID 138969795) has the molecular formula C8H6BrN3 and a molecular weight of 224.06 g/mol. Its IUPAC name is 1-(1-azidoethenyl)-3-bromobenzene.

Molecular Properties

Compound Name1-(1-azidoethenyl)-3-bromobenzene
PubChem CID138969795
Molecular FormulaC8H6BrN3
Molecular Weight224.06 g/mol
Exact Mass222.97
IUPAC Name1-(1-azidoethenyl)-3-bromobenzene
SMILESC=C(N=[N+]=[N-])c1cccc(Br)c1
InChIInChI=1S/C8H6BrN3/c1-6(11-12-10)7-3-2-4-8(9)5-7/h2-5H,1H2
InChIKeyQLVLHVNIDBKBQA-UHFFFAOYSA-N
XLogP3.73
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azidoethenyl)-3-bromobenzene?
The IUPAC name of 1-(1-azidoethenyl)-3-bromobenzene (CID 138969795) is 1-(1-azidoethenyl)-3-bromobenzene.
What is the SMILES notation for 1-(1-azidoethenyl)-3-bromobenzene?
The canonical SMILES for 1-(1-azidoethenyl)-3-bromobenzene is C=C(N=[N+]=[N-])c1cccc(Br)c1.
What is the InChIKey of 1-(1-azidoethenyl)-3-bromobenzene?
The InChIKey is QLVLHVNIDBKBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3/c1-6(11-12-10)7-3-2-4-8(9)5-7/h2-5H,1H2.
What are the key properties of 1-(1-azidoethenyl)-3-bromobenzene?
1-(1-azidoethenyl)-3-bromobenzene has a molecular weight of 224.06 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azidoethenyl)-3-bromobenzene is sourced from PubChem (CID 138969795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).