1-(2-azido-5-bromophenyl)butan-1-one

C10H10BrN3O — CID 86201665

IUPAC1-(2-azido-5-bromophenyl)butan-1-one
SMILESCCCC(=O)c1cc(Br)ccc1N=[N+]=[N-]
InChIInChI=1S/C10H10BrN3O/c1-2-3-10(15)8-6-7(11)4-5-9(8)13-14-12/h4-6H,2-3H2,1H3
InChIKeyBGBFJNNOBQCXCO-UHFFFAOYSA-N
MW268.11 g/mol
LogP4.37
Rot. Bonds4

About 1-(2-azido-5-bromophenyl)butan-1-one

1-(2-azido-5-bromophenyl)butan-1-one (PubChem CID 86201665) has the molecular formula C10H10BrN3O and a molecular weight of 268.11 g/mol. Its IUPAC name is 1-(2-azido-5-bromophenyl)butan-1-one.

Molecular Properties

Compound Name1-(2-azido-5-bromophenyl)butan-1-one
PubChem CID86201665
Molecular FormulaC10H10BrN3O
Molecular Weight268.11 g/mol
Exact Mass267.00
IUPAC Name1-(2-azido-5-bromophenyl)butan-1-one
SMILESCCCC(=O)c1cc(Br)ccc1N=[N+]=[N-]
InChIInChI=1S/C10H10BrN3O/c1-2-3-10(15)8-6-7(11)4-5-9(8)13-14-12/h4-6H,2-3H2,1H3
InChIKeyBGBFJNNOBQCXCO-UHFFFAOYSA-N
XLogP4.37
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-azido-5-bromophenyl)butan-1-one?
The IUPAC name of 1-(2-azido-5-bromophenyl)butan-1-one (CID 86201665) is 1-(2-azido-5-bromophenyl)butan-1-one.
What is the SMILES notation for 1-(2-azido-5-bromophenyl)butan-1-one?
The canonical SMILES for 1-(2-azido-5-bromophenyl)butan-1-one is CCCC(=O)c1cc(Br)ccc1N=[N+]=[N-].
What is the InChIKey of 1-(2-azido-5-bromophenyl)butan-1-one?
The InChIKey is BGBFJNNOBQCXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O/c1-2-3-10(15)8-6-7(11)4-5-9(8)13-14-12/h4-6H,2-3H2,1H3.
What are the key properties of 1-(2-azido-5-bromophenyl)butan-1-one?
1-(2-azido-5-bromophenyl)butan-1-one has a molecular weight of 268.11 g/mol, XLogP of 4.37, 4 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)butan-1-one is sourced from PubChem (CID 86201665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).