2-azido-1-(4-bromophenyl)ethanone

C8H6BrN3O — CID 11021004

IUPAC2-azido-1-(4-bromophenyl)ethanone
SMILES[N-]=[N+]=NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H6BrN3O/c9-7-3-1-6(2-4-7)8(13)5-11-12-10/h1-4H,5H2
InChIKeyVTHHOAOWUXSGND-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.94
Rot. Bonds3

About 2-azido-1-(4-bromophenyl)ethanone

2-azido-1-(4-bromophenyl)ethanone (PubChem CID 11021004) has the molecular formula C8H6BrN3O and a molecular weight of 240.06 g/mol. Its IUPAC name is 2-azido-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-azido-1-(4-bromophenyl)ethanone
PubChem CID11021004
Molecular FormulaC8H6BrN3O
Molecular Weight240.06 g/mol
Exact Mass238.97
IUPAC Name2-azido-1-(4-bromophenyl)ethanone
SMILES[N-]=[N+]=NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H6BrN3O/c9-7-3-1-6(2-4-7)8(13)5-11-12-10/h1-4H,5H2
InChIKeyVTHHOAOWUXSGND-UHFFFAOYSA-N
XLogP2.94
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-azido-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-azido-1-(4-bromophenyl)ethanone (CID 11021004) is 2-azido-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-azido-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-azido-1-(4-bromophenyl)ethanone is [N-]=[N+]=NCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-azido-1-(4-bromophenyl)ethanone?
The InChIKey is VTHHOAOWUXSGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O/c9-7-3-1-6(2-4-7)8(13)5-11-12-10/h1-4H,5H2.
What are the key properties of 2-azido-1-(4-bromophenyl)ethanone?
2-azido-1-(4-bromophenyl)ethanone has a molecular weight of 240.06 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 11021004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).