3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

C10H10O4 — CID 2794985

IUPAC3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCCO2
InChIInChI=1S/C10H10O4/c11-10(12)7-3-1-4-8-9(7)14-6-2-5-13-8/h1,3-4H,2,5-6H2,(H,11,12)
InChIKeyXUXFXVMZIJMUIO-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.55
Rot. Bonds1

About 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid (PubChem CID 2794985) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
PubChem CID2794985
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCCO2
InChIInChI=1S/C10H10O4/c11-10(12)7-3-1-4-8-9(7)14-6-2-5-13-8/h1,3-4H,2,5-6H2,(H,11,12)
InChIKeyXUXFXVMZIJMUIO-UHFFFAOYSA-N
XLogP1.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid (CID 2794985) is 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid is O=C(O)c1cccc2c1OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The InChIKey is XUXFXVMZIJMUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c11-10(12)7-3-1-4-8-9(7)14-6-2-5-13-8/h1,3-4H,2,5-6H2,(H,11,12).
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid is sourced from PubChem (CID 2794985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).