1-(4-aminophenyl)-2-bromoethanone

C8H8BrNO — CID 11367874

IUPAC1-(4-aminophenyl)-2-bromoethanone
SMILESNc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C8H8BrNO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5,10H2
InChIKeyKEDZCZPTPIYWLM-UHFFFAOYSA-N
MW214.06 g/mol
LogP1.85
Rot. Bonds2

About 1-(4-aminophenyl)-2-bromoethanone

1-(4-aminophenyl)-2-bromoethanone (PubChem CID 11367874) has the molecular formula C8H8BrNO and a molecular weight of 214.06 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-bromoethanone
PubChem CID11367874
Molecular FormulaC8H8BrNO
Molecular Weight214.06 g/mol
Exact Mass212.98
IUPAC Name1-(4-aminophenyl)-2-bromoethanone
SMILESNc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C8H8BrNO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5,10H2
InChIKeyKEDZCZPTPIYWLM-UHFFFAOYSA-N
XLogP1.85
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.06
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-bromoethanone?
The IUPAC name of 1-(4-aminophenyl)-2-bromoethanone (CID 11367874) is 1-(4-aminophenyl)-2-bromoethanone.
What is the SMILES notation for 1-(4-aminophenyl)-2-bromoethanone?
The canonical SMILES for 1-(4-aminophenyl)-2-bromoethanone is Nc1ccc(C(=O)CBr)cc1.
What is the InChIKey of 1-(4-aminophenyl)-2-bromoethanone?
The InChIKey is KEDZCZPTPIYWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5,10H2.
What are the key properties of 1-(4-aminophenyl)-2-bromoethanone?
1-(4-aminophenyl)-2-bromoethanone has a molecular weight of 214.06 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-bromoethanone is sourced from PubChem (CID 11367874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).