ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate

C13H15BrO4 — CID 134642750

IUPACethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cccc(C(=O)C(C)Br)c1CO
InChIInChI=1S/C13H15BrO4/c1-3-18-13(17)10-6-4-5-9(11(10)7-15)12(16)8(2)14/h4-6,8,15H,3,7H2,1-2H3
InChIKeyYOZYFXFOTYTXMV-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.32
Rot. Bonds5

About ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate

ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate (PubChem CID 134642750) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate
PubChem CID134642750
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Nameethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cccc(C(=O)C(C)Br)c1CO
InChIInChI=1S/C13H15BrO4/c1-3-18-13(17)10-6-4-5-9(11(10)7-15)12(16)8(2)14/h4-6,8,15H,3,7H2,1-2H3
InChIKeyYOZYFXFOTYTXMV-UHFFFAOYSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.32
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

2-(2-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640726
ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
CID 134644419
ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate
CID 134641780
ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134640787
2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 170838180
ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate
CID 134614855
2-[3-(2-bromopropanoyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657344
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
2-bromo-1-(3-bromo-2-ethoxyphenyl)propan-1-one
CID 134618841
2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one
CID 134618685
2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one
CID 131327707
2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one
CID 131405805

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate (CID 134642750) is ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate is CCOC(=O)c1cccc(C(=O)C(C)Br)c1CO.
What is the InChIKey of ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate?
The InChIKey is YOZYFXFOTYTXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-3-18-13(17)10-6-4-5-9(11(10)7-15)12(16)8(2)14/h4-6,8,15H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate?
ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate has a molecular weight of 315.16 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 134642750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).