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

C13H13BrO5 — CID 134640837

IUPAC3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(CC(=O)CBr)cc(C(=O)O)c1
InChIInChI=1S/C13H13BrO5/c1-2-19-13(18)10-4-8(5-11(15)7-14)3-9(6-10)12(16)17/h3-4,6H,2,5,7H2,1H3,(H,16,17)
InChIKeyQTKVOZLKZNKMPU-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.07
Rot. Bonds6

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

3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid (PubChem CID 134640837) has the molecular formula C13H13BrO5 and a molecular weight of 329.15 g/mol. Its IUPAC name is 3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
PubChem CID134640837
Molecular FormulaC13H13BrO5
Molecular Weight329.15 g/mol
Exact Mass327.99
IUPAC Name3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(CC(=O)CBr)cc(C(=O)O)c1
InChIInChI=1S/C13H13BrO5/c1-2-19-13(18)10-4-8(5-11(15)7-14)3-9(6-10)12(16)17/h3-4,6H,2,5,7H2,1H3,(H,16,17)
InChIKeyQTKVOZLKZNKMPU-UHFFFAOYSA-N
XLogP2.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate
CID 134643049
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
5-(3-bromo-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641855
ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
CID 134632890
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619
ethyl 2-bromo-4-(3-bromo-2-oxopropyl)benzoate
CID 134631934
methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate
CID 134649146
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
CID 59899867
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid?
The IUPAC name of 3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid (CID 134640837) is 3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid?
The canonical SMILES for 3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid is CCOC(=O)c1cc(CC(=O)CBr)cc(C(=O)O)c1.
What is the InChIKey of 3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid?
The InChIKey is QTKVOZLKZNKMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO5/c1-2-19-13(18)10-4-8(5-11(15)7-14)3-9(6-10)12(16)17/h3-4,6H,2,5,7H2,1H3,(H,16,17).
What are the key properties of 3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid?
3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid has a molecular weight of 329.15 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 134640837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).