1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone

C8H6Br2ClNO — CID 171012441

IUPAC1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone
SMILESNc1c(Br)ccc(C(=O)CBr)c1Cl
InChIInChI=1S/C8H6Br2ClNO/c9-3-6(13)4-1-2-5(10)8(12)7(4)11/h1-2H,3,12H2
InChIKeySSWCADWTWIGVBO-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.26
Rot. Bonds2

About 1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone

1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone (PubChem CID 171012441) has the molecular formula C8H6Br2ClNO and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone
PubChem CID171012441
Molecular FormulaC8H6Br2ClNO
Molecular Weight327.40 g/mol
Exact Mass324.85
IUPAC Name1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone
SMILESNc1c(Br)ccc(C(=O)CBr)c1Cl
InChIInChI=1S/C8H6Br2ClNO/c9-3-6(13)4-1-2-5(10)8(12)7(4)11/h1-2H,3,12H2
InChIKeySSWCADWTWIGVBO-UHFFFAOYSA-N
XLogP3.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.26
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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Related Compounds

2-bromo-1-(2,4-dibromo-3-chlorophenyl)ethanone
CID 171009965
ethyl 3-amino-4-bromo-2-chlorobenzoate
CID 171016259
1-(2-amino-6-bromo-3-chlorophenyl)-2-bromoethanone
CID 171012100
1-(2-amino-4-bromo-5-chlorophenyl)-2-bromoethanone
CID 171011811
2-bromo-1-(2-bromo-3,4-dichlorophenyl)ethanone
CID 171004805
1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone
CID 171016538
2-bromo-1-(3,4-dichloro-2-hydroxyphenyl)ethanone
CID 54857524
4-(2-bromoacetyl)-2,3-dichlorobenzonitrile
CID 171008228
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
1-(2-amino-3-bromo-6-chlorophenyl)-2-chloroethanone
CID 171011539
2-bromo-1-(4-bromo-2-hydroxy-3-iodophenyl)ethanone
CID 171007259
2-bromo-1-[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 131469467

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone?
The IUPAC name of 1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone (CID 171012441) is 1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone.
What is the SMILES notation for 1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone?
The canonical SMILES for 1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone is Nc1c(Br)ccc(C(=O)CBr)c1Cl.
What is the InChIKey of 1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone?
The InChIKey is SSWCADWTWIGVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2ClNO/c9-3-6(13)4-1-2-5(10)8(12)7(4)11/h1-2H,3,12H2.
What are the key properties of 1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone?
1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone has a molecular weight of 327.40 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone is sourced from PubChem (CID 171012441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).