2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole

C12H17NO — CID 91256981

IUPAC2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])N1O
InChIInChI=1S/C12H17NO/c1-11(2)9-7-5-6-8-10(9)12(3,4)13(11)14/h5-8,14H,1-4H3/i1D3,2D3,3D3,4D3
InChIKeyYLUNMWQQDYDAJP-MGKWXGLJSA-N
MW203.35 g/mol
LogP2.86
Rot. Bonds4

About 2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole

2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole (PubChem CID 91256981) has the molecular formula C12H17NO and a molecular weight of 203.35 g/mol. Its IUPAC name is 2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole.

Molecular Properties

Compound Name2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole
PubChem CID91256981
Molecular FormulaC12H17NO
Molecular Weight203.35 g/mol
Exact Mass203.21
IUPAC Name2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])N1O
InChIInChI=1S/C12H17NO/c1-11(2)9-7-5-6-8-10(9)12(3,4)13(11)14/h5-8,14H,1-4H3/i1D3,2D3,3D3,4D3
InChIKeyYLUNMWQQDYDAJP-MGKWXGLJSA-N
XLogP2.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole?
The IUPAC name of 2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole (CID 91256981) is 2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole.
What is the SMILES notation for 2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole?
The canonical SMILES for 2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])N1O.
What is the InChIKey of 2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole?
The InChIKey is YLUNMWQQDYDAJP-MGKWXGLJSA-N. The full InChI is InChI=1S/C12H17NO/c1-11(2)9-7-5-6-8-10(9)12(3,4)13(11)14/h5-8,14H,1-4H3/i1D3,2D3,3D3,4D3.
What are the key properties of 2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole?
2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole has a molecular weight of 203.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole is sourced from PubChem (CID 91256981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).