ethyl 2,3,5-tribromobenzoate

C9H7Br3O2 — CID 112694304

IUPACethyl 2,3,5-tribromobenzoate
SMILESCCOC(=O)c1cc(Br)cc(Br)c1Br
InChIInChI=1S/C9H7Br3O2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2H2,1H3
InChIKeyWGNTXHOLFMEPSG-UHFFFAOYSA-N
MW386.87 g/mol
LogP4.15
Rot. Bonds2

About ethyl 2,3,5-tribromobenzoate

ethyl 2,3,5-tribromobenzoate (PubChem CID 112694304) has the molecular formula C9H7Br3O2 and a molecular weight of 386.87 g/mol. Its IUPAC name is ethyl 2,3,5-tribromobenzoate.

Molecular Properties

Compound Nameethyl 2,3,5-tribromobenzoate
PubChem CID112694304
Molecular FormulaC9H7Br3O2
Molecular Weight386.87 g/mol
Exact Mass383.80
IUPAC Nameethyl 2,3,5-tribromobenzoate
SMILESCCOC(=O)c1cc(Br)cc(Br)c1Br
InChIInChI=1S/C9H7Br3O2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2H2,1H3
InChIKeyWGNTXHOLFMEPSG-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.87
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,5-tribromobenzoate?
The IUPAC name of ethyl 2,3,5-tribromobenzoate (CID 112694304) is ethyl 2,3,5-tribromobenzoate.
What is the SMILES notation for ethyl 2,3,5-tribromobenzoate?
The canonical SMILES for ethyl 2,3,5-tribromobenzoate is CCOC(=O)c1cc(Br)cc(Br)c1Br.
What is the InChIKey of ethyl 2,3,5-tribromobenzoate?
The InChIKey is WGNTXHOLFMEPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br3O2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,3,5-tribromobenzoate?
ethyl 2,3,5-tribromobenzoate has a molecular weight of 386.87 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,5-tribromobenzoate is sourced from PubChem (CID 112694304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).