2,3-dibromo-4-(propanoyloxymethyl)benzoic acid

C11H10Br2O4 — CID 25098236

IUPAC2,3-dibromo-4-(propanoyloxymethyl)benzoic acid
SMILESCCC(=O)OCc1ccc(C(=O)O)c(Br)c1Br
InChIInChI=1S/C11H10Br2O4/c1-2-8(14)17-5-6-3-4-7(11(15)16)10(13)9(6)12/h3-4H,2,5H2,1H3,(H,15,16)
InChIKeyJRVLPWSIXRGQSW-UHFFFAOYSA-N
MW366.01 g/mol
LogP3.36
Rot. Bonds4

About 2,3-dibromo-4-(propanoyloxymethyl)benzoic acid

2,3-dibromo-4-(propanoyloxymethyl)benzoic acid (PubChem CID 25098236) has the molecular formula C11H10Br2O4 and a molecular weight of 366.01 g/mol. Its IUPAC name is 2,3-dibromo-4-(propanoyloxymethyl)benzoic acid.

Molecular Properties

Compound Name2,3-dibromo-4-(propanoyloxymethyl)benzoic acid
PubChem CID25098236
Molecular FormulaC11H10Br2O4
Molecular Weight366.01 g/mol
Exact Mass363.89
IUPAC Name2,3-dibromo-4-(propanoyloxymethyl)benzoic acid
SMILESCCC(=O)OCc1ccc(C(=O)O)c(Br)c1Br
InChIInChI=1S/C11H10Br2O4/c1-2-8(14)17-5-6-3-4-7(11(15)16)10(13)9(6)12/h3-4H,2,5H2,1H3,(H,15,16)
InChIKeyJRVLPWSIXRGQSW-UHFFFAOYSA-N
XLogP3.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.01
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3-dibromo-4-(propanoyloxymethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl propanoate;hydrochloride
CID 140986165
2,3-dibromo-4-(2-carboxyethyl)benzoic acid
CID 141168899
ethoxyethane;2,3,4-tribromobenzoic acid
CID 67917078
pyren-1-ylmethyl propanoate
CID 101198857
methyl 2-(propanoyloxymethyl)benzoate
CID 20717774
naphthalen-1-ylmethyl propanoate
CID 13262702
(3-hydroxy-2-methylphenyl)methyl propanoate
CID 175764363
4-(2-oxo-2-phenylmethoxyethyl)naphthalene-1-carboxylic acid
CID 174545200
(3-phenylphenyl)methyl propanoate
CID 67574989
benzyl propanoate;butyl propanoate
CID 19966788
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
(2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate
CID 174373127

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-4-(propanoyloxymethyl)benzoic acid?
The IUPAC name of 2,3-dibromo-4-(propanoyloxymethyl)benzoic acid (CID 25098236) is 2,3-dibromo-4-(propanoyloxymethyl)benzoic acid.
What is the SMILES notation for 2,3-dibromo-4-(propanoyloxymethyl)benzoic acid?
The canonical SMILES for 2,3-dibromo-4-(propanoyloxymethyl)benzoic acid is CCC(=O)OCc1ccc(C(=O)O)c(Br)c1Br.
What is the InChIKey of 2,3-dibromo-4-(propanoyloxymethyl)benzoic acid?
The InChIKey is JRVLPWSIXRGQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O4/c1-2-8(14)17-5-6-3-4-7(11(15)16)10(13)9(6)12/h3-4H,2,5H2,1H3,(H,15,16).
What are the key properties of 2,3-dibromo-4-(propanoyloxymethyl)benzoic acid?
2,3-dibromo-4-(propanoyloxymethyl)benzoic acid has a molecular weight of 366.01 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-4-(propanoyloxymethyl)benzoic acid is sourced from PubChem (CID 25098236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).