3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid

C11H10O4 — CID 2868942

IUPAC3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc2c1OCCO2
InChIInChI=1S/C11H10O4/c12-10(13)5-4-8-2-1-3-9-11(8)15-7-6-14-9/h1-5H,6-7H2,(H,12,13)
InChIKeyFMTGNGBHGBNWFS-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.56
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid

3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid (PubChem CID 2868942) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
PubChem CID2868942
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc2c1OCCO2
InChIInChI=1S/C11H10O4/c12-10(13)5-4-8-2-1-3-9-11(8)15-7-6-14-9/h1-5H,6-7H2,(H,12,13)
InChIKeyFMTGNGBHGBNWFS-UHFFFAOYSA-N
XLogP1.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 6113665
(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 45053203
(E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid
CID 10707578
(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
CID 170876951
4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal
CID 91803560
4-(1,3-benzodioxol-4-yl)but-3-en-2-one
CID 54504381
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid
CID 169461177
2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 94579763
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
(E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid
CID 174245390
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 86902830
(E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide
CID 15940935

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid (CID 2868942) is 3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid is O=C(O)C=Cc1cccc2c1OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid?
The InChIKey is FMTGNGBHGBNWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c12-10(13)5-4-8-2-1-3-9-11(8)15-7-6-14-9/h1-5H,6-7H2,(H,12,13).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid?
3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid has a molecular weight of 206.20 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 2868942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).