1-azido-4-bromo-2-phenylbenzene

C12H8BrN3 — CID 102165118

IUPAC1-azido-4-bromo-2-phenylbenzene
SMILES[N-]=[N+]=Nc1ccc(Br)cc1-c1ccccc1
InChIInChI=1S/C12H8BrN3/c13-10-6-7-12(15-16-14)11(8-10)9-4-2-1-3-5-9/h1-8H
InChIKeyHGJOJEZEMZGSQR-UHFFFAOYSA-N
MW274.12 g/mol
LogP5.06
Rot. Bonds2

About 1-azido-4-bromo-2-phenylbenzene

1-azido-4-bromo-2-phenylbenzene (PubChem CID 102165118) has the molecular formula C12H8BrN3 and a molecular weight of 274.12 g/mol. Its IUPAC name is 1-azido-4-bromo-2-phenylbenzene.

Molecular Properties

Compound Name1-azido-4-bromo-2-phenylbenzene
PubChem CID102165118
Molecular FormulaC12H8BrN3
Molecular Weight274.12 g/mol
Exact Mass272.99
IUPAC Name1-azido-4-bromo-2-phenylbenzene
SMILES[N-]=[N+]=Nc1ccc(Br)cc1-c1ccccc1
InChIInChI=1S/C12H8BrN3/c13-10-6-7-12(15-16-14)11(8-10)9-4-2-1-3-5-9/h1-8H
InChIKeyHGJOJEZEMZGSQR-UHFFFAOYSA-N
XLogP5.06
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.12
LogP ≤ 55.06
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-azido-4-bromo-2-phenylbenzene?
The IUPAC name of 1-azido-4-bromo-2-phenylbenzene (CID 102165118) is 1-azido-4-bromo-2-phenylbenzene.
What is the SMILES notation for 1-azido-4-bromo-2-phenylbenzene?
The canonical SMILES for 1-azido-4-bromo-2-phenylbenzene is [N-]=[N+]=Nc1ccc(Br)cc1-c1ccccc1.
What is the InChIKey of 1-azido-4-bromo-2-phenylbenzene?
The InChIKey is HGJOJEZEMZGSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3/c13-10-6-7-12(15-16-14)11(8-10)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 1-azido-4-bromo-2-phenylbenzene?
1-azido-4-bromo-2-phenylbenzene has a molecular weight of 274.12 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-bromo-2-phenylbenzene is sourced from PubChem (CID 102165118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).