3-bromo-5-(2-oxopropyl)benzoic acid

C10H9BrO3 — CID 130980165

IUPAC3-bromo-5-(2-oxopropyl)benzoic acid
SMILESCC(=O)Cc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C10H9BrO3/c1-6(12)2-7-3-8(10(13)14)5-9(11)4-7/h3-5H,2H2,1H3,(H,13,14)
InChIKeyMIEAXJDJQLIRAD-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.28
Rot. Bonds3

About 3-bromo-5-(2-oxopropyl)benzoic acid

3-bromo-5-(2-oxopropyl)benzoic acid (PubChem CID 130980165) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 3-bromo-5-(2-oxopropyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(2-oxopropyl)benzoic acid
PubChem CID130980165
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name3-bromo-5-(2-oxopropyl)benzoic acid
SMILESCC(=O)Cc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C10H9BrO3/c1-6(12)2-7-3-8(10(13)14)5-9(11)4-7/h3-5H,2H2,1H3,(H,13,14)
InChIKeyMIEAXJDJQLIRAD-UHFFFAOYSA-N
XLogP2.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one
CID 131096497
2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656167
3-bromo-5-(3-chloropropyl)benzoic acid
CID 134625499
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
3-bromo-5-(3-bromopropanoyl)benzoic acid
CID 134625471
3-bromo-5-methylsulfinylbenzoic acid
CID 143859843
1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one
CID 66898502
1-(3,4,5-trihydroxyphenyl)propan-2-one
CID 55250541
3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid
CID 159591173
3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 102823596
ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
CID 134632890
3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
CID 134640837

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-oxopropyl)benzoic acid?
The IUPAC name of 3-bromo-5-(2-oxopropyl)benzoic acid (CID 130980165) is 3-bromo-5-(2-oxopropyl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(2-oxopropyl)benzoic acid?
The canonical SMILES for 3-bromo-5-(2-oxopropyl)benzoic acid is CC(=O)Cc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(2-oxopropyl)benzoic acid?
The InChIKey is MIEAXJDJQLIRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-6(12)2-7-3-8(10(13)14)5-9(11)4-7/h3-5H,2H2,1H3,(H,13,14).
What are the key properties of 3-bromo-5-(2-oxopropyl)benzoic acid?
3-bromo-5-(2-oxopropyl)benzoic acid has a molecular weight of 257.08 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-oxopropyl)benzoic acid is sourced from PubChem (CID 130980165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).