7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid

C12H11BrO4 — CID 117481519

IUPAC7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid
SMILESO=C(O)c1cc2c(cc1Br)OCC1(CC1)CO2
InChIInChI=1S/C12H11BrO4/c13-8-4-10-9(3-7(8)11(14)15)16-5-12(1-2-12)6-17-10/h3-4H,1-2,5-6H2,(H,14,15)
InChIKeyBFAWRGCGYMUJMC-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.70
Rot. Bonds1

About 7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid

7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid (PubChem CID 117481519) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is 7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid.

Molecular Properties

Compound Name7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid
PubChem CID117481519
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Name7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid
SMILESO=C(O)c1cc2c(cc1Br)OCC1(CC1)CO2
InChIInChI=1S/C12H11BrO4/c13-8-4-10-9(3-7(8)11(14)15)16-5-12(1-2-12)6-17-10/h3-4H,1-2,5-6H2,(H,14,15)
InChIKeyBFAWRGCGYMUJMC-UHFFFAOYSA-N
XLogP2.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid?
The IUPAC name of 7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid (CID 117481519) is 7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid.
What is the SMILES notation for 7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid?
The canonical SMILES for 7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid is O=C(O)c1cc2c(cc1Br)OCC1(CC1)CO2.
What is the InChIKey of 7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid?
The InChIKey is BFAWRGCGYMUJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c13-8-4-10-9(3-7(8)11(14)15)16-5-12(1-2-12)6-17-10/h3-4H,1-2,5-6H2,(H,14,15).
What are the key properties of 7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid?
7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid has a molecular weight of 299.12 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid is sourced from PubChem (CID 117481519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).