3-bromo-4-(2-oxopropyl)benzoic acid

C10H9BrO3 — CID 131211754

IUPAC3-bromo-4-(2-oxopropyl)benzoic acid
SMILESCC(=O)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C10H9BrO3/c1-6(12)4-7-2-3-8(10(13)14)5-9(7)11/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyJAJXNMMTHJTBSD-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.28
Rot. Bonds3

About 3-bromo-4-(2-oxopropyl)benzoic acid

3-bromo-4-(2-oxopropyl)benzoic acid (PubChem CID 131211754) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 3-bromo-4-(2-oxopropyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-oxopropyl)benzoic acid
PubChem CID131211754
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name3-bromo-4-(2-oxopropyl)benzoic acid
SMILESCC(=O)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C10H9BrO3/c1-6(12)4-7-2-3-8(10(13)14)5-9(7)11/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyJAJXNMMTHJTBSD-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

3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid
CID 134625366
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
CID 103268187
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
CID 103242986
1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one
CID 118830117
3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid
CID 102768111
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
CID 107770164
3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
CID 102765686

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-oxopropyl)benzoic acid?
The IUPAC name of 3-bromo-4-(2-oxopropyl)benzoic acid (CID 131211754) is 3-bromo-4-(2-oxopropyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2-oxopropyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(2-oxopropyl)benzoic acid is CC(=O)Cc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(2-oxopropyl)benzoic acid?
The InChIKey is JAJXNMMTHJTBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-6(12)4-7-2-3-8(10(13)14)5-9(7)11/h2-3,5H,4H2,1H3,(H,13,14).
What are the key properties of 3-bromo-4-(2-oxopropyl)benzoic acid?
3-bromo-4-(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-4-(2-oxopropyl)benzoic acid is sourced from PubChem (CID 131211754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).