(2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate

C13H9BrO5 — CID 2238621

IUPAC(2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate
SMILESCOC(=O)c1ccccc1OC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H9BrO5/c1-17-12(15)8-4-2-3-5-9(8)19-13(16)10-6-7-11(14)18-10/h2-7H,1H3
InChIKeyAAHXLOOJBWXTBU-UHFFFAOYSA-N
MW325.11 g/mol
LogP3.05
Rot. Bonds3

About (2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate

(2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate (PubChem CID 2238621) has the molecular formula C13H9BrO5 and a molecular weight of 325.11 g/mol. Its IUPAC name is (2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name(2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate
PubChem CID2238621
Molecular FormulaC13H9BrO5
Molecular Weight325.11 g/mol
Exact Mass323.96
IUPAC Name(2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate
SMILESCOC(=O)c1ccccc1OC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H9BrO5/c1-17-12(15)8-4-2-3-5-9(8)19-13(16)10-6-7-11(14)18-10/h2-7H,1H3
InChIKeyAAHXLOOJBWXTBU-UHFFFAOYSA-N
XLogP3.05
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate?
The IUPAC name of (2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate (CID 2238621) is (2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate.
What is the SMILES notation for (2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate?
The canonical SMILES for (2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate is COC(=O)c1ccccc1OC(=O)c1ccc(Br)o1.
What is the InChIKey of (2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate?
The InChIKey is AAHXLOOJBWXTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO5/c1-17-12(15)8-4-2-3-5-9(8)19-13(16)10-6-7-11(14)18-10/h2-7H,1H3.
What are the key properties of (2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate?
(2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate has a molecular weight of 325.11 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonylphenyl) 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2238621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).