6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one

C8H7NO3 — CID 90752252

IUPAC6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one
SMILES[2H]C([2H])([2H])Oc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)/i1D3
InChIKeyMKMCJLMBVKHUMS-FIBGUPNXSA-N
MW168.17 g/mol
LogP1.13
Rot. Bonds2

About 6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one

6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one (PubChem CID 90752252) has the molecular formula C8H7NO3 and a molecular weight of 168.17 g/mol. Its IUPAC name is 6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one
PubChem CID90752252
Molecular FormulaC8H7NO3
Molecular Weight168.17 g/mol
Exact Mass168.06
IUPAC Name6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one
SMILES[2H]C([2H])([2H])Oc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)/i1D3
InChIKeyMKMCJLMBVKHUMS-FIBGUPNXSA-N
XLogP1.13
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one (CID 90752252) is 6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one is [2H]C([2H])([2H])Oc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one?
The InChIKey is MKMCJLMBVKHUMS-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)/i1D3.
What are the key properties of 6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one?
6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one has a molecular weight of 168.17 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trideuteriomethoxy)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 90752252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).