carboxy 1,3-benzodioxole-2-carboxylate

C9H6O6 — CID 91476680

IUPACcarboxy 1,3-benzodioxole-2-carboxylate
SMILESO=C(O)OC(=O)C1Oc2ccccc2O1
InChIInChI=1S/C9H6O6/c10-7(15-9(11)12)8-13-5-3-1-2-4-6(5)14-8/h1-4,8H,(H,11,12)
InChIKeyWUTZJIRKCIQTSY-UHFFFAOYSA-N
MW210.14 g/mol
LogP1.01
Rot. Bonds1

About carboxy 1,3-benzodioxole-2-carboxylate

carboxy 1,3-benzodioxole-2-carboxylate (PubChem CID 91476680) has the molecular formula C9H6O6 and a molecular weight of 210.14 g/mol. Its IUPAC name is carboxy 1,3-benzodioxole-2-carboxylate.

Molecular Properties

Compound Namecarboxy 1,3-benzodioxole-2-carboxylate
PubChem CID91476680
Molecular FormulaC9H6O6
Molecular Weight210.14 g/mol
Exact Mass210.02
IUPAC Namecarboxy 1,3-benzodioxole-2-carboxylate
SMILESO=C(O)OC(=O)C1Oc2ccccc2O1
InChIInChI=1S/C9H6O6/c10-7(15-9(11)12)8-13-5-3-1-2-4-6(5)14-8/h1-4,8H,(H,11,12)
InChIKeyWUTZJIRKCIQTSY-UHFFFAOYSA-N
XLogP1.01
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1,3-benzodioxole-2-carboxylate
CID 175730772
1,3,2-benzodioxazol-2-yl hydrogen carbonate
CID 175692648
dipropan-2-yl 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate
CID 141457088
(2R,3R)-2,3-dihydro-1,4-benzodioxine-2,3-diol
CID 853425
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
methyl 2-(1,3-benzodioxol-2-yl)propanoate
CID 12637522
sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 23688231
potassium 5H-benzo[d][1,3]benzodioxocine-11-carboxylate
CID 23713273
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
[2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
CID 70002712

Frequently Asked Questions

What is the IUPAC name of carboxy 1,3-benzodioxole-2-carboxylate?
The IUPAC name of carboxy 1,3-benzodioxole-2-carboxylate (CID 91476680) is carboxy 1,3-benzodioxole-2-carboxylate.
What is the SMILES notation for carboxy 1,3-benzodioxole-2-carboxylate?
The canonical SMILES for carboxy 1,3-benzodioxole-2-carboxylate is O=C(O)OC(=O)C1Oc2ccccc2O1.
What is the InChIKey of carboxy 1,3-benzodioxole-2-carboxylate?
The InChIKey is WUTZJIRKCIQTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6/c10-7(15-9(11)12)8-13-5-3-1-2-4-6(5)14-8/h1-4,8H,(H,11,12).
What are the key properties of carboxy 1,3-benzodioxole-2-carboxylate?
carboxy 1,3-benzodioxole-2-carboxylate has a molecular weight of 210.14 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 1,3-benzodioxole-2-carboxylate is sourced from PubChem (CID 91476680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).