1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone

C8H6BrNO4 — CID 131585352

IUPAC1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(O)cc1Br
InChIInChI=1S/C8H6BrNO4/c1-4(11)5-2-7(10(13)14)8(12)3-6(5)9/h2-3,12H,1H3
InChIKeyLECJZDYSIJJHBU-UHFFFAOYSA-N
MW260.04 g/mol
LogP2.27
Rot. Bonds2

About 1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone

1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone (PubChem CID 131585352) has the molecular formula C8H6BrNO4 and a molecular weight of 260.04 g/mol. Its IUPAC name is 1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone
PubChem CID131585352
Molecular FormulaC8H6BrNO4
Molecular Weight260.04 g/mol
Exact Mass258.95
IUPAC Name1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(O)cc1Br
InChIInChI=1S/C8H6BrNO4/c1-4(11)5-2-7(10(13)14)8(12)3-6(5)9/h2-3,12H,1H3
InChIKeyLECJZDYSIJJHBU-UHFFFAOYSA-N
XLogP2.27
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.04
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-4-hydroxy-5-nitrophenyl)ethanone
CID 131568255
1-(2-bromo-5-fluoro-4-nitrophenyl)ethanone
CID 122237244
1-(2-bromo-5-chloro-4-nitrophenyl)ethanone
CID 131491597
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
5-bromo-4-methyl-2-nitrophenol
CID 82184524
1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone
CID 171007181
1-(3-bromo-5-chloro-2-nitrophenyl)ethanone
CID 131491583
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
5-acetyl-4-hydroxy-2-nitrobenzonitrile
CID 171024033
1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone
CID 121011643
2-bromo-5-hydroxy-4-nitrobenzonitrile
CID 131260237
1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone
CID 171000695

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone?
The IUPAC name of 1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone (CID 131585352) is 1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone?
The canonical SMILES for 1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone is CC(=O)c1cc([N+](=O)[O-])c(O)cc1Br.
What is the InChIKey of 1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone?
The InChIKey is LECJZDYSIJJHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO4/c1-4(11)5-2-7(10(13)14)8(12)3-6(5)9/h2-3,12H,1H3.
What are the key properties of 1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone?
1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone has a molecular weight of 260.04 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone is sourced from PubChem (CID 131585352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).