2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one

C11H13NO3 — CID 168817773

IUPAC2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one
SMILES[2H]c1c([2H])c(C(=O)C([2H])(C)NC([2H])([2H])[2H])c([2H])c2c1OCO2
InChIInChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3/i2D3,3D,4D,5D,7D
InChIKeyVKEQBMCRQDSRET-HCTIQARLSA-N
MW214.27 g/mol
LogP1.21
Rot. Bonds4

About 2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one

2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one (PubChem CID 168817773) has the molecular formula C11H13NO3 and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one.

Molecular Properties

Compound Name2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one
PubChem CID168817773
Molecular FormulaC11H13NO3
Molecular Weight214.27 g/mol
Exact Mass214.13
IUPAC Name2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one
SMILES[2H]c1c([2H])c(C(=O)C([2H])(C)NC([2H])([2H])[2H])c([2H])c2c1OCO2
InChIInChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3/i2D3,3D,4D,5D,7D
InChIKeyVKEQBMCRQDSRET-HCTIQARLSA-N
XLogP1.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one?
The IUPAC name of 2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one (CID 168817773) is 2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one.
What is the SMILES notation for 2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one?
The canonical SMILES for 2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one is [2H]c1c([2H])c(C(=O)C([2H])(C)NC([2H])([2H])[2H])c([2H])c2c1OCO2.
What is the InChIKey of 2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one?
The InChIKey is VKEQBMCRQDSRET-HCTIQARLSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3/i2D3,3D,4D,5D,7D.
What are the key properties of 2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one?
2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one has a molecular weight of 214.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-2-(trideuteriomethylamino)propan-1-one is sourced from PubChem (CID 168817773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).