2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid

C13H13BrO5 — CID 134640730

IUPAC2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cccc(C(=O)O)c1C(=O)CCBr
InChIInChI=1S/C13H13BrO5/c1-2-19-13(18)9-5-3-4-8(12(16)17)11(9)10(15)6-7-14/h3-5H,2,6-7H2,1H3,(H,16,17)
InChIKeyXWXBNGUYMFRHQC-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.53
Rot. Bonds6

About 2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid

2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid (PubChem CID 134640730) has the molecular formula C13H13BrO5 and a molecular weight of 329.15 g/mol. Its IUPAC name is 2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
PubChem CID134640730
Molecular FormulaC13H13BrO5
Molecular Weight329.15 g/mol
Exact Mass327.99
IUPAC Name2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cccc(C(=O)O)c1C(=O)CCBr
InChIInChI=1S/C13H13BrO5/c1-2-19-13(18)9-5-3-4-8(12(16)17)11(9)10(15)6-7-14/h3-5H,2,6-7H2,1H3,(H,16,17)
InChIKeyXWXBNGUYMFRHQC-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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

ethyl 2-(3-bromopropanoyl)-3-(hydroxymethyl)benzoate
CID 134642752
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030
2-(2-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640726
3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
CID 20562968
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649263
2,3-bis(propoxycarbonyl)benzoic acid
CID 91156488
ethyl 2,3-difluorobenzoate
CID 2761174
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid?
The IUPAC name of 2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid (CID 134640730) is 2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid?
The canonical SMILES for 2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid is CCOC(=O)c1cccc(C(=O)O)c1C(=O)CCBr.
What is the InChIKey of 2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid?
The InChIKey is XWXBNGUYMFRHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO5/c1-2-19-13(18)9-5-3-4-8(12(16)17)11(9)10(15)6-7-14/h3-5H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid?
2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid has a molecular weight of 329.15 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 134640730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).