deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C9H8O3 — CID 118916413

IUPACdeuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILES[2H]C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2/i6D
InChIKeyCWKXDPPQCVWXAG-RAMDWTOOSA-N
MW165.17 g/mol
LogP1.27
Rot. Bonds1

About deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 118916413) has the molecular formula C9H8O3 and a molecular weight of 165.17 g/mol. Its IUPAC name is deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Namedeuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID118916413
Molecular FormulaC9H8O3
Molecular Weight165.17 g/mol
Exact Mass165.05
IUPAC Namedeuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILES[2H]C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2/i6D
InChIKeyCWKXDPPQCVWXAG-RAMDWTOOSA-N
XLogP1.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde
CID 118131778
4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
CID 170482023
2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde
CID 10883987
cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 23291702
(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)prop-2-enamide
CID 169481919
6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine
CID 123927050
10,10,14,14-tetramethyl-2,5,8,12,16,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-triene-22-carbaldehyde
CID 163529210
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 2337495
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)imidazolidine-2,4-dione
CID 4298348

Frequently Asked Questions

What is the IUPAC name of deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 118916413) is deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is [2H]C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is CWKXDPPQCVWXAG-RAMDWTOOSA-N. The full InChI is InChI=1S/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2/i6D.
What are the key properties of deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 165.17 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 118916413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).