7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

C10H9BrO4 — CID 5045885

IUPAC7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
SMILESO=C(O)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C10H9BrO4/c11-7-5-9-8(4-6(7)10(12)13)14-2-1-3-15-9/h4-5H,1-3H2,(H,12,13)
InChIKeyVOGWBWXJOWEAFT-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.31
Rot. Bonds1

About 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid (PubChem CID 5045885) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid.

Molecular Properties

Compound Name7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
PubChem CID5045885
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
SMILESO=C(O)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C10H9BrO4/c11-7-5-9-8(4-6(7)10(12)13)14-2-1-3-15-9/h4-5H,1-3H2,(H,12,13)
InChIKeyVOGWBWXJOWEAFT-UHFFFAOYSA-N
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The IUPAC name of 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid (CID 5045885) is 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid.
What is the SMILES notation for 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The canonical SMILES for 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid is O=C(O)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The InChIKey is VOGWBWXJOWEAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c11-7-5-9-8(4-6(7)10(12)13)14-2-1-3-15-9/h4-5H,1-3H2,(H,12,13).
What are the key properties of 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid has a molecular weight of 273.08 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid is sourced from PubChem (CID 5045885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).