3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C11H11NO3 — CID 169481919

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESNC(=O)C=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H11NO3/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1-4,7H,5-6H2,(H2,12,13)
InChIKeyMSSSCYXXTVDVRJ-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.96
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 169481919) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID169481919
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESNC(=O)C=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H11NO3/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1-4,7H,5-6H2,(H2,12,13)
InChIKeyMSSSCYXXTVDVRJ-UHFFFAOYSA-N
XLogP0.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.96
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

3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-N-methylprop-2-enamide
CID 54468623
3-(4-oxo-2,3-dihydrochromen-6-yl)prop-2-enamide
CID 169482398
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
1-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 3907215
1-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-2-one
CID 77040296
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623371
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724545

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 169481919) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is NC(=O)C=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is MSSSCYXXTVDVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1-4,7H,5-6H2,(H2,12,13).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 205.21 g/mol, XLogP of 0.96, 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-6-yl)prop-2-enamide is sourced from PubChem (CID 169481919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).