1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one

C15H8BrN3O — CID 166437407

IUPAC1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one
SMILES[N-]=[N+]=Nc1ccc(Br)cc1C(=O)C#Cc1ccccc1
InChIInChI=1S/C15H8BrN3O/c16-12-7-8-14(18-19-17)13(10-12)15(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H
InChIKeyLBFFJAVOWHZPMN-UHFFFAOYSA-N
MW326.15 g/mol
LogP4.63
Rot. Bonds2

About 1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one

1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one (PubChem CID 166437407) has the molecular formula C15H8BrN3O and a molecular weight of 326.15 g/mol. Its IUPAC name is 1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one
PubChem CID166437407
Molecular FormulaC15H8BrN3O
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one
SMILES[N-]=[N+]=Nc1ccc(Br)cc1C(=O)C#Cc1ccccc1
InChIInChI=1S/C15H8BrN3O/c16-12-7-8-14(18-19-17)13(10-12)15(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H
InChIKeyLBFFJAVOWHZPMN-UHFFFAOYSA-N
XLogP4.63
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 54.63
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 86201665
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3-(3-bromophenyl)-1-phenylprop-2-yn-1-one
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1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one
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1-azido-4-bromo-2-(chloromethyl)benzene
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2-azido-1,4-dibromobenzene
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N-(4-bromo-2-ethylphenyl)-3-phenylprop-2-ynamide
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N-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide
CID 61299084
N-(4-bromo-2-fluorophenyl)-3-phenylprop-2-ynamide
CID 43246939
1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 67067638

Frequently Asked Questions

What is the IUPAC name of 1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one (CID 166437407) is 1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one is [N-]=[N+]=Nc1ccc(Br)cc1C(=O)C#Cc1ccccc1.
What is the InChIKey of 1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one?
The InChIKey is LBFFJAVOWHZPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrN3O/c16-12-7-8-14(18-19-17)13(10-12)15(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H.
What are the key properties of 1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one?
1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one has a molecular weight of 326.15 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 166437407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).