1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one

C12H12O3 — CID 105113038

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc2c1OCCO2
InChIInChI=1S/C12H12O3/c1-8(2)11(13)9-4-3-5-10-12(9)15-7-6-14-10/h3-5H,1,6-7H2,2H3
InChIKeyNHIBGUILUJXVBN-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.22
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one (PubChem CID 105113038) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one
PubChem CID105113038
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc2c1OCCO2
InChIInChI=1S/C12H12O3/c1-8(2)11(13)9-4-3-5-10-12(9)15-7-6-14-10/h3-5H,1,6-7H2,2H3
InChIKeyNHIBGUILUJXVBN-UHFFFAOYSA-N
XLogP2.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one
CID 105112798
N-(methylideneamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 163477302
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467
propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 43614674
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90363736
prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 60598433
2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone
CID 105085688
N-methyl-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60622208
(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid
CID 54991570
N-butyl-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52773193
N-[(2R)-1-amino-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95339712
2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone
CID 105082292

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one (CID 105113038) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cccc2c1OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one?
The InChIKey is NHIBGUILUJXVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8(2)11(13)9-4-3-5-10-12(9)15-7-6-14-10/h3-5H,1,6-7H2,2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one has a molecular weight of 204.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 105113038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).