1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone

C8H6BrNO4 — CID 171007181

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

About 1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone

1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone (PubChem CID 171007181) has the molecular formula C8H6BrNO4 and a molecular weight of 260.04 g/mol. Its IUPAC name is 1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone
PubChem CID171007181
Molecular FormulaC8H6BrNO4
Molecular Weight260.04 g/mol
Exact Mass258.95
IUPAC Name1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone
SMILESCC(=O)c1cc(O)c([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C8H6BrNO4/c1-4(11)5-2-6(9)8(10(13)14)7(12)3-5/h2-3,12H,1H3
InChIKeyRQQRPWHWWXMQGJ-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-bromo-4-hydroxy-5-nitrophenyl)ethanone
CID 131585352
1-(3-bromo-5-chloro-2-nitrophenyl)ethanone
CID 131491583
1-(3-amino-4-bromo-5-nitrophenyl)ethanone
CID 171017532
5-acetyl-3-iodo-2-nitrobenzonitrile
CID 131308132
1-(3,6-dibromo-2-nitrophenyl)ethanone
CID 171005207
1-(3-amino-5-methyl-4-nitrophenyl)ethanone
CID 171023644
1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone
CID 171025971
1-[3-bromo-4-(4-methyl-2-nitrophenoxy)phenyl]ethanone
CID 62909886
5-acetyl-2-methyl-3-nitrobenzenesulfonamide
CID 63839838
1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone
CID 171007567
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852
methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate
CID 176811765

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone?
The IUPAC name of 1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone (CID 171007181) is 1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone is CC(=O)c1cc(O)c([N+](=O)[O-])c(Br)c1.
What is the InChIKey of 1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone?
The InChIKey is RQQRPWHWWXMQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO4/c1-4(11)5-2-6(9)8(10(13)14)7(12)3-5/h2-3,12H,1H3.
What are the key properties of 1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone?
1-(3-bromo-5-hydroxy-4-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-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone is sourced from PubChem (CID 171007181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).