4-bromo-3-propanoylbenzoic acid

C10H9BrO3 — CID 118834236

IUPAC4-bromo-3-propanoylbenzoic acid
SMILESCCC(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C10H9BrO3/c1-2-9(12)7-5-6(10(13)14)3-4-8(7)11/h3-5H,2H2,1H3,(H,13,14)
InChIKeySICLHXYVPPIGPH-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.74
Rot. Bonds3

About 4-bromo-3-propanoylbenzoic acid

4-bromo-3-propanoylbenzoic acid (PubChem CID 118834236) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 4-bromo-3-propanoylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-propanoylbenzoic acid
PubChem CID118834236
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name4-bromo-3-propanoylbenzoic acid
SMILESCCC(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C10H9BrO3/c1-2-9(12)7-5-6(10(13)14)3-4-8(7)11/h3-5H,2H2,1H3,(H,13,14)
InChIKeySICLHXYVPPIGPH-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(3-bromopropanoyl)benzoic acid
CID 134627848
4-bromo-3-(2-bromopropanoyl)benzoic acid
CID 118845379
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
3-[(1S)-1-aminopropyl]-4-bromobenzoic acid
CID 130730196
1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 118819058
2-bromoterephthalic acid;dihydrochloride
CID 175123722
2-bromo-5-carboxyphenolate
CID 54741926
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
propanoic acid;terephthalic acid
CID 158352815
4-bromo-3-(ethylsulfonylamino)benzoic acid
CID 104935785
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
1-(4-bromo-2,3-difluorophenyl)propan-1-one
CID 174816220

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-propanoylbenzoic acid?
The IUPAC name of 4-bromo-3-propanoylbenzoic acid (CID 118834236) is 4-bromo-3-propanoylbenzoic acid.
What is the SMILES notation for 4-bromo-3-propanoylbenzoic acid?
The canonical SMILES for 4-bromo-3-propanoylbenzoic acid is CCC(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-propanoylbenzoic acid?
The InChIKey is SICLHXYVPPIGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-2-9(12)7-5-6(10(13)14)3-4-8(7)11/h3-5H,2H2,1H3,(H,13,14).
What are the key properties of 4-bromo-3-propanoylbenzoic acid?
4-bromo-3-propanoylbenzoic acid has a molecular weight of 257.08 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-propanoylbenzoic acid is sourced from PubChem (CID 118834236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).