(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride

C11H9ClO3 — CID 95927945

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H9ClO3/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1-4,7H,5-6H2/b4-2+
InChIKeyAZLGQIJMMSUDEW-DUXPYHPUSA-N
MW224.64 g/mol
LogP2.24
Rot. Bonds2

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride (PubChem CID 95927945) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
PubChem CID95927945
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H9ClO3/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1-4,7H,5-6H2/b4-2+
InChIKeyAZLGQIJMMSUDEW-DUXPYHPUSA-N
XLogP2.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 169481919
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
(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)-N-hydroxy-N-methylprop-2-enamide
CID 54468623
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
1-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-2-one
CID 77040296
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45427089
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 3581369
N'-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzohydrazide
CID 9414776
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 51145488

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride (CID 95927945) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride is O=C(Cl)/C=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride?
The InChIKey is AZLGQIJMMSUDEW-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H9ClO3/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1-4,7H,5-6H2/b4-2+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride has a molecular weight of 224.64 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride is sourced from PubChem (CID 95927945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).