1-(azidomethyl)-3-bromobenzene

C7H6BrN3 — CID 11769785

IUPAC1-(azidomethyl)-3-bromobenzene
SMILES[N-]=[N+]=NCc1cccc(Br)c1
InChIInChI=1S/C7H6BrN3/c8-7-3-1-2-6(4-7)5-10-11-9/h1-4H,5H2
InChIKeyGXOCMECOGWAHFX-UHFFFAOYSA-N
MW212.05 g/mol
LogP3.26
Rot. Bonds2

About 1-(azidomethyl)-3-bromobenzene

1-(azidomethyl)-3-bromobenzene (PubChem CID 11769785) has the molecular formula C7H6BrN3 and a molecular weight of 212.05 g/mol. Its IUPAC name is 1-(azidomethyl)-3-bromobenzene.

Molecular Properties

Compound Name1-(azidomethyl)-3-bromobenzene
PubChem CID11769785
Molecular FormulaC7H6BrN3
Molecular Weight212.05 g/mol
Exact Mass210.97
IUPAC Name1-(azidomethyl)-3-bromobenzene
SMILES[N-]=[N+]=NCc1cccc(Br)c1
InChIInChI=1S/C7H6BrN3/c8-7-3-1-2-6(4-7)5-10-11-9/h1-4H,5H2
InChIKeyGXOCMECOGWAHFX-UHFFFAOYSA-N
XLogP3.26
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 53.26
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'}

Analyze 1-(azidomethyl)-3-bromobenzene 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 1-(azidomethyl)-3-bromobenzene?
The IUPAC name of 1-(azidomethyl)-3-bromobenzene (CID 11769785) is 1-(azidomethyl)-3-bromobenzene.
What is the SMILES notation for 1-(azidomethyl)-3-bromobenzene?
The canonical SMILES for 1-(azidomethyl)-3-bromobenzene is [N-]=[N+]=NCc1cccc(Br)c1.
What is the InChIKey of 1-(azidomethyl)-3-bromobenzene?
The InChIKey is GXOCMECOGWAHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3/c8-7-3-1-2-6(4-7)5-10-11-9/h1-4H,5H2.
What are the key properties of 1-(azidomethyl)-3-bromobenzene?
1-(azidomethyl)-3-bromobenzene has a molecular weight of 212.05 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-3-bromobenzene is sourced from PubChem (CID 11769785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).