6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid

C13H14BrNO4 — CID 51049655

IUPAC6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)OCc1cc(Br)ccc1O2
InChIInChI=1S/C13H14BrNO4/c14-10-1-2-11-9(7-10)8-18-13(19-11)3-5-15(6-4-13)12(16)17/h1-2,7H,3-6,8H2,(H,16,17)
InChIKeyDWMDAMXAJBIGJW-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.83
Rot. Bonds

About 6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid

6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid (PubChem CID 51049655) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid
PubChem CID51049655
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)OCc1cc(Br)ccc1O2
InChIInChI=1S/C13H14BrNO4/c14-10-1-2-11-9(7-10)8-18-13(19-11)3-5-15(6-4-13)12(16)17/h1-2,7H,3-6,8H2,(H,16,17)
InChIKeyDWMDAMXAJBIGJW-UHFFFAOYSA-N
XLogP2.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid (CID 51049655) is 6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid is O=C(O)N1CCC2(CC1)OCc1cc(Br)ccc1O2.
What is the InChIKey of 6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid?
The InChIKey is DWMDAMXAJBIGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-10-1-2-11-9(7-10)8-18-13(19-11)3-5-15(6-4-13)12(16)17/h1-2,7H,3-6,8H2,(H,16,17).
What are the key properties of 6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid?
6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 51049655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).