1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone

C13H12N2O3 — CID 43341170

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone
SMILESO=C(Cc1ncc[nH]1)C1COc2ccccc2O1
InChIInChI=1S/C13H12N2O3/c16-9(7-13-14-5-6-15-13)12-8-17-10-3-1-2-4-11(10)18-12/h1-6,12H,7-8H2,(H,14,15)
InChIKeyYYCJZFJOEGXNLS-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.36
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone (PubChem CID 43341170) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone
PubChem CID43341170
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone
SMILESO=C(Cc1ncc[nH]1)C1COc2ccccc2O1
InChIInChI=1S/C13H12N2O3/c16-9(7-13-14-5-6-15-13)12-8-17-10-3-1-2-4-11(10)18-12/h1-6,12H,7-8H2,(H,14,15)
InChIKeyYYCJZFJOEGXNLS-UHFFFAOYSA-N
XLogP1.36
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzofuran-2-yl)-2-(1H-imidazol-2-yl)ethanone
CID 43162766
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone
CID 65350693
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
2-(1H-imidazol-2-yl)-1-(oxolan-3-yl)ethanone
CID 61271400
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(3,4-dimethylphenyl)ethanone
CID 65350959
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone
CID 58310618
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44883375
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-2-(1H-imidazol-2-yl)ethanamine
CID 43493380
pyridin-2-yl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2913239
2,3-dihydro-1,4-benzodioxin-3-yl(pyrazin-2-yl)methanone
CID 65351120

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone (CID 43341170) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone is O=C(Cc1ncc[nH]1)C1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone?
The InChIKey is YYCJZFJOEGXNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-9(7-13-14-5-6-15-13)12-8-17-10-3-1-2-4-11(10)18-12/h1-6,12H,7-8H2,(H,14,15).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone has a molecular weight of 244.25 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 43341170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).