1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone

C8H8BrNO2 — CID 171016977

IUPAC1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone
SMILESCC(=O)c1ccc(O)c(N)c1Br
InChIInChI=1S/C8H8BrNO2/c1-4(11)5-2-3-6(12)8(10)7(5)9/h2-3,12H,10H2,1H3
InChIKeyDBIUQKAZVRZPCX-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.94
Rot. Bonds1

About 1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone

1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone (PubChem CID 171016977) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone
PubChem CID171016977
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone
SMILESCC(=O)c1ccc(O)c(N)c1Br
InChIInChI=1S/C8H8BrNO2/c1-4(11)5-2-3-6(12)8(10)7(5)9/h2-3,12H,10H2,1H3
InChIKeyDBIUQKAZVRZPCX-UHFFFAOYSA-N
XLogP1.94
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-bromo-4-hydroxybenzoic acid
CID 84695246
1-(3-amino-2-chloro-4-hydroxyphenyl)ethanone
CID 154212695
1-(2-bromo-4-fluoro-3-hydroxyphenyl)ethanone
CID 118995933
1-[2-amino-3-bromo-4-(difluoromethyl)phenyl]ethanone
CID 171026864
2,3-diamino-4-hydroxybenzamide
CID 70024037
1-(2-amino-3-hydroxyphenyl)ethanone;2-aminophenol
CID 174453955
3-acetyl-2-bromo-6-fluorobenzaldehyde
CID 171001660
1-(2-bromo-4-fluoro-3-methoxyphenyl)ethanone
CID 171005543
1-(2-bromo-6-fluoro-3-hydroxyphenyl)ethanone
CID 84795792
1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 119023442
1-[2,3-dibromo-4-(difluoromethyl)phenyl]ethanone
CID 171010271
1-(2-amino-5-bromo-3-methoxyphenyl)ethanone
CID 118922526

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone?
The IUPAC name of 1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone (CID 171016977) is 1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone?
The canonical SMILES for 1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone is CC(=O)c1ccc(O)c(N)c1Br.
What is the InChIKey of 1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone?
The InChIKey is DBIUQKAZVRZPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-4(11)5-2-3-6(12)8(10)7(5)9/h2-3,12H,10H2,1H3.
What are the key properties of 1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone?
1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone has a molecular weight of 230.06 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 171016977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).