2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine

C11H14O2 — CID 88993276

IUPAC2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine
SMILES[2H]C1([2H])Oc2ccc(C(C)C)cc2OC1([2H])[2H]
InChIInChI=1S/C11H14O2/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10/h3-4,7-8H,5-6H2,1-2H3/i5D2,6D2
InChIKeyKPRFGIWZMADDIL-NZLXMSDQSA-N
MW182.26 g/mol
LogP2.58
Rot. Bonds1

About 2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine

2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine (PubChem CID 88993276) has the molecular formula C11H14O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine.

Molecular Properties

Compound Name2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine
PubChem CID88993276
Molecular FormulaC11H14O2
Molecular Weight182.26 g/mol
Exact Mass182.12
IUPAC Name2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine
SMILES[2H]C1([2H])Oc2ccc(C(C)C)cc2OC1([2H])[2H]
InChIInChI=1S/C11H14O2/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10/h3-4,7-8H,5-6H2,1-2H3/i5D2,6D2
InChIKeyKPRFGIWZMADDIL-NZLXMSDQSA-N
XLogP2.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
2-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 134391362
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
6-propan-2-yl-1,4-benzodioxine
CID 20686951
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]azanium
CID 7047685
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine?
The IUPAC name of 2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine (CID 88993276) is 2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine.
What is the SMILES notation for 2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine?
The canonical SMILES for 2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine is [2H]C1([2H])Oc2ccc(C(C)C)cc2OC1([2H])[2H].
What is the InChIKey of 2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine?
The InChIKey is KPRFGIWZMADDIL-NZLXMSDQSA-N. The full InChI is InChI=1S/C11H14O2/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10/h3-4,7-8H,5-6H2,1-2H3/i5D2,6D2.
What are the key properties of 2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine?
2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine has a molecular weight of 182.26 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine is sourced from PubChem (CID 88993276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).