ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate

C13H15BrO4 — CID 134641980

IUPACethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(CO)ccc1C(Br)C(C)=O
InChIInChI=1S/C13H15BrO4/c1-3-18-13(17)11-6-9(7-15)4-5-10(11)12(14)8(2)16/h4-6,12,15H,3,7H2,1-2H3
InChIKeyYBWOZEJAXMFPDG-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.38
Rot. Bonds5

About ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate

ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate (PubChem CID 134641980) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate
PubChem CID134641980
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Nameethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(CO)ccc1C(Br)C(C)=O
InChIInChI=1S/C13H15BrO4/c1-3-18-13(17)11-6-9(7-15)4-5-10(11)12(14)8(2)16/h4-6,12,15H,3,7H2,1-2H3
InChIKeyYBWOZEJAXMFPDG-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate
CID 134648960
4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid
CID 134642453
ethyl 5-(hydroxymethyl)-2-methoxybenzoate
CID 131750236
ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate
CID 134641262
ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418
1-bromo-1-[2-bromo-5-(hydroxymethyl)phenyl]propan-2-one
CID 131190688
ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate
CID 134643197
1-bromo-1-[5-(hydroxymethyl)-2-iodophenyl]propan-2-one
CID 131145021
ethyl 5-bromo-2-(1-bromoethyl)benzoate
CID 174594973
4-(1-bromo-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134643728
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
2-[2-(1-bromo-2-oxopropyl)-5-ethylphenyl]acetic acid
CID 170837279

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate (CID 134641980) is ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate is CCOC(=O)c1cc(CO)ccc1C(Br)C(C)=O.
What is the InChIKey of ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate?
The InChIKey is YBWOZEJAXMFPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-3-18-13(17)11-6-9(7-15)4-5-10(11)12(14)8(2)16/h4-6,12,15H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate?
ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate has a molecular weight of 315.16 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate is sourced from PubChem (CID 134641980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).