3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid

C11H10O5 — CID 116917934

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H10O5/c12-8(6-11(13)14)7-1-2-9-10(5-7)16-4-3-15-9/h1-2,5H,3-4,6H2,(H,13,14)
InChIKeyLLTUQFZPGFAIJY-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.12
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid (PubChem CID 116917934) 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-6-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
PubChem CID116917934
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H10O5/c12-8(6-11(13)14)7-1-2-9-10(5-7)16-4-3-15-9/h1-2,5H,3-4,6H2,(H,13,14)
InChIKeyLLTUQFZPGFAIJY-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]butanoic acid
CID 82101718
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
CID 4736883
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
CID 82116531
10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid
CID 14930644
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-one
CID 43159876
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid
CID 63650376
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,4-dimethylpentane-1,3-dione
CID 28896519
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid (CID 116917934) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid is O=C(O)CC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid?
The InChIKey is LLTUQFZPGFAIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c12-8(6-11(13)14)7-1-2-9-10(5-7)16-4-3-15-9/h1-2,5H,3-4,6H2,(H,13,14).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.12, 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-6-yl)-3-oxopropanoic acid is sourced from PubChem (CID 116917934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).