5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

C9H6Cl2O4 — CID 91622792

IUPAC5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESO=C(O)C1COc2c(Cl)ccc(Cl)c2O1
InChIInChI=1S/C9H6Cl2O4/c10-4-1-2-5(11)8-7(4)14-3-6(15-8)9(12)13/h1-2,6H,3H2,(H,12,13)
InChIKeyOTGMOPHLZKBWQH-UHFFFAOYSA-N
MW249.05 g/mol
LogP2.22
Rot. Bonds1

About 5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 91622792) has the molecular formula C9H6Cl2O4 and a molecular weight of 249.05 g/mol. Its IUPAC name is 5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID91622792
Molecular FormulaC9H6Cl2O4
Molecular Weight249.05 g/mol
Exact Mass247.96
IUPAC Name5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESO=C(O)C1COc2c(Cl)ccc(Cl)c2O1
InChIInChI=1S/C9H6Cl2O4/c10-4-1-2-5(11)8-7(4)14-3-6(15-8)9(12)13/h1-2,6H,3H2,(H,12,13)
InChIKeyOTGMOPHLZKBWQH-UHFFFAOYSA-N
XLogP2.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 91622792) is 5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is O=C(O)C1COc2c(Cl)ccc(Cl)c2O1.
What is the InChIKey of 5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is OTGMOPHLZKBWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O4/c10-4-1-2-5(11)8-7(4)14-3-6(15-8)9(12)13/h1-2,6H,3H2,(H,12,13).
What are the key properties of 5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 249.05 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 91622792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).