2-azido-1-(3,5-dibromophenyl)ethanone

C8H5Br2N3O — CID 139225278

IUPAC2-azido-1-(3,5-dibromophenyl)ethanone
SMILES[N-]=[N+]=NCC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C8H5Br2N3O/c9-6-1-5(2-7(10)3-6)8(14)4-12-13-11/h1-3H,4H2
InChIKeyVJYRRKWGWRITCY-UHFFFAOYSA-N
MW318.96 g/mol
LogP3.70
Rot. Bonds3

About 2-azido-1-(3,5-dibromophenyl)ethanone

2-azido-1-(3,5-dibromophenyl)ethanone (PubChem CID 139225278) has the molecular formula C8H5Br2N3O and a molecular weight of 318.96 g/mol. Its IUPAC name is 2-azido-1-(3,5-dibromophenyl)ethanone.

Molecular Properties

Compound Name2-azido-1-(3,5-dibromophenyl)ethanone
PubChem CID139225278
Molecular FormulaC8H5Br2N3O
Molecular Weight318.96 g/mol
Exact Mass316.88
IUPAC Name2-azido-1-(3,5-dibromophenyl)ethanone
SMILES[N-]=[N+]=NCC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C8H5Br2N3O/c9-6-1-5(2-7(10)3-6)8(14)4-12-13-11/h1-3H,4H2
InChIKeyVJYRRKWGWRITCY-UHFFFAOYSA-N
XLogP3.70
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.96
LogP ≤ 53.70
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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Related Compounds

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CID 98883069
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CID 11152344
N-[4-(2-azidoacetyl)phenyl]propanamide
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2-azido-1-[6-(dimethylamino)naphthalen-2-yl]ethanone
CID 86052443
N-(2-azidoethyl)-3-bromo-5-chlorobenzamide
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2-azido-1-(5-chloro-2-methylphenyl)ethanone
CID 98883096
2-azido-1-(4-methyl-3-nitrophenyl)ethanone
CID 98883094
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2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-(3,5-dibromophenyl)ethanone?
The IUPAC name of 2-azido-1-(3,5-dibromophenyl)ethanone (CID 139225278) is 2-azido-1-(3,5-dibromophenyl)ethanone.
What is the SMILES notation for 2-azido-1-(3,5-dibromophenyl)ethanone?
The canonical SMILES for 2-azido-1-(3,5-dibromophenyl)ethanone is [N-]=[N+]=NCC(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of 2-azido-1-(3,5-dibromophenyl)ethanone?
The InChIKey is VJYRRKWGWRITCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2N3O/c9-6-1-5(2-7(10)3-6)8(14)4-12-13-11/h1-3H,4H2.
What are the key properties of 2-azido-1-(3,5-dibromophenyl)ethanone?
2-azido-1-(3,5-dibromophenyl)ethanone has a molecular weight of 318.96 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-(3,5-dibromophenyl)ethanone is sourced from PubChem (CID 139225278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).