4-(3-bromo-2-oxopropoxy)benzoate

C10H8BrO4- — CID 155784630

IUPAC4-(3-bromo-2-oxopropoxy)benzoate
SMILESO=C(CBr)COc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C10H9BrO4/c11-5-8(12)6-15-9-3-1-7(2-4-9)10(13)14/h1-4H,5-6H2,(H,13,14)/p-1
InChIKeyYWSZNIFUJHJJAK-UHFFFAOYSA-M
MW272.07 g/mol
LogP0.39
Rot. Bonds5

About 4-(3-bromo-2-oxopropoxy)benzoate

4-(3-bromo-2-oxopropoxy)benzoate (PubChem CID 155784630) has the molecular formula C10H8BrO4- and a molecular weight of 272.07 g/mol. Its IUPAC name is 4-(3-bromo-2-oxopropoxy)benzoate.

Molecular Properties

Compound Name4-(3-bromo-2-oxopropoxy)benzoate
PubChem CID155784630
Molecular FormulaC10H8BrO4-
Molecular Weight272.07 g/mol
Exact Mass270.96
IUPAC Name4-(3-bromo-2-oxopropoxy)benzoate
SMILESO=C(CBr)COc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C10H9BrO4/c11-5-8(12)6-15-9-3-1-7(2-4-9)10(13)14/h1-4H,5-6H2,(H,13,14)/p-1
InChIKeyYWSZNIFUJHJJAK-UHFFFAOYSA-M
XLogP0.39
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-3-methyl-2-oxobutoxy)benzoate
CID 155784806
4-(3-bromo-2-oxobutoxy)benzoate
CID 155784762
terephthalate;vanadium(4+)
CID 157213578
4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoate
CID 2219088
4-[[2-(4-fluorophenoxy)acetyl]amino]benzoate
CID 7372868
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
sodium 4-(2-ethenoxyethoxy)benzoate
CID 66850784
4-[2-(diethylazaniumyl)ethoxy]benzoate
CID 42311415
potassium 4-(bromomethyl)benzoate
CID 102001978
sodium 4-(bromomethyl)benzoate
CID 23662147
3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione
CID 94697053

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-oxopropoxy)benzoate?
The IUPAC name of 4-(3-bromo-2-oxopropoxy)benzoate (CID 155784630) is 4-(3-bromo-2-oxopropoxy)benzoate.
What is the SMILES notation for 4-(3-bromo-2-oxopropoxy)benzoate?
The canonical SMILES for 4-(3-bromo-2-oxopropoxy)benzoate is O=C(CBr)COc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-(3-bromo-2-oxopropoxy)benzoate?
The InChIKey is YWSZNIFUJHJJAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9BrO4/c11-5-8(12)6-15-9-3-1-7(2-4-9)10(13)14/h1-4H,5-6H2,(H,13,14)/p-1.
What are the key properties of 4-(3-bromo-2-oxopropoxy)benzoate?
4-(3-bromo-2-oxopropoxy)benzoate has a molecular weight of 272.07 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-oxopropoxy)benzoate is sourced from PubChem (CID 155784630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).