5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid

C13H12BrNO4 — CID 123873344

IUPAC5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)Oc1ccc(Br)cc1C2=O
InChIInChI=1S/C13H12BrNO4/c14-8-1-2-10-9(7-8)11(16)13(19-10)3-5-15(6-4-13)12(17)18/h1-2,7H,3-6H2,(H,17,18)
InChIKeyTVCOLBFENRCUSY-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.54
Rot. Bonds

About 5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid

5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid (PubChem CID 123873344) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid
PubChem CID123873344
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)Oc1ccc(Br)cc1C2=O
InChIInChI=1S/C13H12BrNO4/c14-8-1-2-10-9(7-8)11(16)13(19-10)3-5-15(6-4-13)12(17)18/h1-2,7H,3-6H2,(H,17,18)
InChIKeyTVCOLBFENRCUSY-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid (CID 123873344) is 5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid is O=C(O)N1CCC2(CC1)Oc1ccc(Br)cc1C2=O.
What is the InChIKey of 5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid?
The InChIKey is TVCOLBFENRCUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c14-8-1-2-10-9(7-8)11(16)13(19-10)3-5-15(6-4-13)12(17)18/h1-2,7H,3-6H2,(H,17,18).
What are the key properties of 5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid?
5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid has a molecular weight of 326.15 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 123873344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).