3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid

C11H10O5 — CID 170887001

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)C1COc2ccccc2O1
InChIInChI=1S/C11H10O5/c12-7(5-11(13)14)10-6-15-8-3-1-2-4-9(8)16-10/h1-4,10H,5-6H2,(H,13,14)
InChIKeyDGBSEVVKCXGAOS-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.87
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid (PubChem CID 170887001) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
PubChem CID170887001
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)C1COc2ccccc2O1
InChIInChI=1S/C11H10O5/c12-7(5-11(13)14)10-6-15-8-3-1-2-4-9(8)16-10/h1-4,10H,5-6H2,(H,13,14)
InChIKeyDGBSEVVKCXGAOS-UHFFFAOYSA-N
XLogP0.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19205447
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one
CID 82919719
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614496
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone
CID 65350693
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17015071

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid (CID 170887001) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid is O=C(O)CC(=O)C1COc2ccccc2O1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid?
The InChIKey is DGBSEVVKCXGAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c12-7(5-11(13)14)10-6-15-8-3-1-2-4-9(8)16-10/h1-4,10H,5-6H2,(H,13,14).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid has a molecular weight of 222.20 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid is sourced from PubChem (CID 170887001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).