1-(4-aminophenyl)-3-bromopropan-2-one

C9H10BrNO — CID 130951601

IUPAC1-(4-aminophenyl)-3-bromopropan-2-one
SMILESNc1ccc(CC(=O)CBr)cc1
InChIInChI=1S/C9H10BrNO/c10-6-9(12)5-7-1-3-8(11)4-2-7/h1-4H,5-6,11H2
InChIKeyGOPLZNRUBPFFPV-UHFFFAOYSA-N
MW228.09 g/mol
LogP1.78
Rot. Bonds3

About 1-(4-aminophenyl)-3-bromopropan-2-one

1-(4-aminophenyl)-3-bromopropan-2-one (PubChem CID 130951601) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-bromopropan-2-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-bromopropan-2-one
PubChem CID130951601
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name1-(4-aminophenyl)-3-bromopropan-2-one
SMILESNc1ccc(CC(=O)CBr)cc1
InChIInChI=1S/C9H10BrNO/c10-6-9(12)5-7-1-3-8(11)4-2-7/h1-4H,5-6,11H2
InChIKeyGOPLZNRUBPFFPV-UHFFFAOYSA-N
XLogP1.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenyl)-1-bromobutan-2-one
CID 89231280
2-(4-aminophenyl)acetyl chloride;ethane
CID 143474750
1-bromo-3-(4-methoxyphenyl)propan-2-one
CID 15325008
1-bromo-3-(2,5-diaminophenyl)propan-2-one
CID 131191278
1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one
CID 118854879
1-(4-aminophenyl)hex-4-yn-2-one
CID 116549436
1-(4-aminophenyl)-3-(3,5-difluorophenyl)propan-2-one
CID 105411862
1-(4-aminophenyl)-3-(3,4-dichlorophenyl)propan-2-one
CID 116549406
1-(4-aminophenyl)-3-ethoxypropan-2-one
CID 116549423
1-(4-aminophenyl)-3-cyclopentylpropan-2-one
CID 116549551
[2-(4-aminophenyl)acetyl]oxymercury
CID 140524085
2-(4-aminophenyl)ethaneperoxoic acid
CID 19931513

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-bromopropan-2-one?
The IUPAC name of 1-(4-aminophenyl)-3-bromopropan-2-one (CID 130951601) is 1-(4-aminophenyl)-3-bromopropan-2-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-bromopropan-2-one?
The canonical SMILES for 1-(4-aminophenyl)-3-bromopropan-2-one is Nc1ccc(CC(=O)CBr)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-bromopropan-2-one?
The InChIKey is GOPLZNRUBPFFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c10-6-9(12)5-7-1-3-8(11)4-2-7/h1-4H,5-6,11H2.
What are the key properties of 1-(4-aminophenyl)-3-bromopropan-2-one?
1-(4-aminophenyl)-3-bromopropan-2-one has a molecular weight of 228.09 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-bromopropan-2-one is sourced from PubChem (CID 130951601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).