4-azido-4-(3-bromophenyl)butan-2-one

C10H10BrN3O — CID 172560831

IUPAC4-azido-4-(3-bromophenyl)butan-2-one
SMILESCC(=O)CC(N=[N+]=[N-])c1cccc(Br)c1
InChIInChI=1S/C10H10BrN3O/c1-7(15)5-10(13-14-12)8-3-2-4-9(11)6-8/h2-4,6,10H,5H2,1H3
InChIKeyFXQNZTKMIKJJSS-UHFFFAOYSA-N
MW268.11 g/mol
LogP3.78
Rot. Bonds4

About 4-azido-4-(3-bromophenyl)butan-2-one

4-azido-4-(3-bromophenyl)butan-2-one (PubChem CID 172560831) has the molecular formula C10H10BrN3O and a molecular weight of 268.11 g/mol. Its IUPAC name is 4-azido-4-(3-bromophenyl)butan-2-one.

Molecular Properties

Compound Name4-azido-4-(3-bromophenyl)butan-2-one
PubChem CID172560831
Molecular FormulaC10H10BrN3O
Molecular Weight268.11 g/mol
Exact Mass267.00
IUPAC Name4-azido-4-(3-bromophenyl)butan-2-one
SMILESCC(=O)CC(N=[N+]=[N-])c1cccc(Br)c1
InChIInChI=1S/C10H10BrN3O/c1-7(15)5-10(13-14-12)8-3-2-4-9(11)6-8/h2-4,6,10H,5H2,1H3
InChIKeyFXQNZTKMIKJJSS-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
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

(4S)-5-amino-4-(3-bromophenyl)pentan-2-one
CID 166707434
2-(3-bromophenyl)-4-methylpentanoyl azide
CID 86653435
4-(3-bromophenyl)-4-piperidin-1-ylbutan-2-one
CID 82135319
1-(3-bromophenyl)-1-fluoropropan-2-one
CID 89296594
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
4-[(3-bromophenyl)methoxy]pentan-2-one
CID 82826907
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
4-azido-1-(3-bromophenyl)butane-1,2-diol
CID 171880515
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
2-amino-1-(3-bromophenyl)butan-1-ol
CID 43566135

Frequently Asked Questions

What is the IUPAC name of 4-azido-4-(3-bromophenyl)butan-2-one?
The IUPAC name of 4-azido-4-(3-bromophenyl)butan-2-one (CID 172560831) is 4-azido-4-(3-bromophenyl)butan-2-one.
What is the SMILES notation for 4-azido-4-(3-bromophenyl)butan-2-one?
The canonical SMILES for 4-azido-4-(3-bromophenyl)butan-2-one is CC(=O)CC(N=[N+]=[N-])c1cccc(Br)c1.
What is the InChIKey of 4-azido-4-(3-bromophenyl)butan-2-one?
The InChIKey is FXQNZTKMIKJJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O/c1-7(15)5-10(13-14-12)8-3-2-4-9(11)6-8/h2-4,6,10H,5H2,1H3.
What are the key properties of 4-azido-4-(3-bromophenyl)butan-2-one?
4-azido-4-(3-bromophenyl)butan-2-one has a molecular weight of 268.11 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-4-(3-bromophenyl)butan-2-one is sourced from PubChem (CID 172560831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).