5-bromo-2-(2-bromoacetyl)benzoic acid

C9H6Br2O3 — CID 91882524

IUPAC5-bromo-2-(2-bromoacetyl)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1C(=O)CBr
InChIInChI=1S/C9H6Br2O3/c10-4-8(12)6-2-1-5(11)3-7(6)9(13)14/h1-3H,4H2,(H,13,14)
InChIKeyBHXSIZRXDKCAJB-UHFFFAOYSA-N
MW321.95 g/mol
LogP2.72
Rot. Bonds3

About 5-bromo-2-(2-bromoacetyl)benzoic acid

5-bromo-2-(2-bromoacetyl)benzoic acid (PubChem CID 91882524) has the molecular formula C9H6Br2O3 and a molecular weight of 321.95 g/mol. Its IUPAC name is 5-bromo-2-(2-bromoacetyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2-bromoacetyl)benzoic acid
PubChem CID91882524
Molecular FormulaC9H6Br2O3
Molecular Weight321.95 g/mol
Exact Mass319.87
IUPAC Name5-bromo-2-(2-bromoacetyl)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1C(=O)CBr
InChIInChI=1S/C9H6Br2O3/c10-4-8(12)6-2-1-5(11)3-7(6)9(13)14/h1-3H,4H2,(H,13,14)
InChIKeyBHXSIZRXDKCAJB-UHFFFAOYSA-N
XLogP2.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.95
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(4-bromo-2-hydroxyphenyl)ethanone
CID 91882526
4-bromo-2-(3-chloropropanoyl)benzoic acid
CID 118800072
2,4-dibromobenzoic acid
CID 11896
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
2-bromo-1-(4-bromo-2-ethoxyphenyl)ethanone
CID 22121450
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
CID 144689894
CID 144689894
4-(2-bromoacetyl)-3-hydroxybenzoic acid
CID 91882570
4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
CID 114009475
4-bromo-2-(2-methylpropyl)benzoic acid
CID 24824351

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-bromoacetyl)benzoic acid?
The IUPAC name of 5-bromo-2-(2-bromoacetyl)benzoic acid (CID 91882524) is 5-bromo-2-(2-bromoacetyl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2-bromoacetyl)benzoic acid?
The canonical SMILES for 5-bromo-2-(2-bromoacetyl)benzoic acid is O=C(O)c1cc(Br)ccc1C(=O)CBr.
What is the InChIKey of 5-bromo-2-(2-bromoacetyl)benzoic acid?
The InChIKey is BHXSIZRXDKCAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2O3/c10-4-8(12)6-2-1-5(11)3-7(6)9(13)14/h1-3H,4H2,(H,13,14).
What are the key properties of 5-bromo-2-(2-bromoacetyl)benzoic acid?
5-bromo-2-(2-bromoacetyl)benzoic acid has a molecular weight of 321.95 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-bromoacetyl)benzoic acid is sourced from PubChem (CID 91882524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).