4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile

C9H9NO — CID 53496781

IUPAC4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile
SMILES[2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1O
InChIInChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3/i1D3,2D3
InChIKeyWFYGXOWFEIOHCZ-WFGJKAKNSA-N
MW153.21 g/mol
LogP1.88
Rot. Bonds2

About 4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile

4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile (PubChem CID 53496781) has the molecular formula C9H9NO and a molecular weight of 153.21 g/mol. Its IUPAC name is 4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile
PubChem CID53496781
Molecular FormulaC9H9NO
Molecular Weight153.21 g/mol
Exact Mass153.11
IUPAC Name4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile
SMILES[2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1O
InChIInChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3/i1D3,2D3
InChIKeyWFYGXOWFEIOHCZ-WFGJKAKNSA-N
XLogP1.88
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dihydroxy-5-methylbenzonitrile
CID 101349951
3-(deuteriomethyl)-4-hydroxybenzonitrile
CID 170699485
4-amino-3-hydroxy-5-methylbenzonitrile
CID 131500195
3-tert-butyl-4,5-dihydroxybenzonitrile
CID 23435284
3,5-diethyl-4-hydroxybenzonitrile
CID 21017
3,4-dihydroxy-5-iodobenzonitrile
CID 86050073
3,5-diamino-4-hydroxybenzonitrile
CID 121474242
4-(bromomethyl)-3,5-dimethylbenzonitrile
CID 22616109
6-methylbenzene-1,2,4-tricarbonitrile
CID 101082761
3-(1-hydroxyethyl)-4,5-dimethylbenzonitrile
CID 117277250
3-acetyl-4,5-dimethylbenzonitrile
CID 117277025
4-(3,5-dimethylphenyl)-3,5-dimethylbenzonitrile
CID 90908719

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile?
The IUPAC name of 4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile (CID 53496781) is 4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile.
What is the SMILES notation for 4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile?
The canonical SMILES for 4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile is [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1O.
What is the InChIKey of 4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile?
The InChIKey is WFYGXOWFEIOHCZ-WFGJKAKNSA-N. The full InChI is InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3/i1D3,2D3.
What are the key properties of 4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile?
4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile has a molecular weight of 153.21 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile is sourced from PubChem (CID 53496781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).