3-(deuteriomethyl)-4-hydroxybenzonitrile

C8H7NO — CID 170699485

IUPAC3-(deuteriomethyl)-4-hydroxybenzonitrile
SMILES[2H]Cc1cc(C#N)ccc1O
InChIInChI=1S/C8H7NO/c1-6-4-7(5-9)2-3-8(6)10/h2-4,10H,1H3/i1D
InChIKeyWTTADDGUHFYGEH-MICDWDOJSA-N
MW134.16 g/mol
LogP1.57
Rot. Bonds1

About 3-(deuteriomethyl)-4-hydroxybenzonitrile

3-(deuteriomethyl)-4-hydroxybenzonitrile (PubChem CID 170699485) has the molecular formula C8H7NO and a molecular weight of 134.16 g/mol. Its IUPAC name is 3-(deuteriomethyl)-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-(deuteriomethyl)-4-hydroxybenzonitrile
PubChem CID170699485
Molecular FormulaC8H7NO
Molecular Weight134.16 g/mol
Exact Mass134.06
IUPAC Name3-(deuteriomethyl)-4-hydroxybenzonitrile
SMILES[2H]Cc1cc(C#N)ccc1O
InChIInChI=1S/C8H7NO/c1-6-4-7(5-9)2-3-8(6)10/h2-4,10H,1H3/i1D
InChIKeyWTTADDGUHFYGEH-MICDWDOJSA-N
XLogP1.57
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-hydroxy-3-methylsulfanylbenzonitrile
CID 68725198
3-(4-hydroxy-3-methylphenyl)-4-methylbenzonitrile
CID 134423454
CID 89097947
CID 89097947
4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile
CID 53496781
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile
CID 130034806
4-amino-3-hydroxybenzonitrile;hydrochloride
CID 57364476
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
3-(2,5-dimethylphenyl)-4-hydroxybenzonitrile
CID 13415173
3,4-dihydroxy-5-methylbenzonitrile
CID 101349951
3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
CID 121233508
3-hydroxy-4-(hydroxymethyl)benzonitrile
CID 18779740

Frequently Asked Questions

What is the IUPAC name of 3-(deuteriomethyl)-4-hydroxybenzonitrile?
The IUPAC name of 3-(deuteriomethyl)-4-hydroxybenzonitrile (CID 170699485) is 3-(deuteriomethyl)-4-hydroxybenzonitrile.
What is the SMILES notation for 3-(deuteriomethyl)-4-hydroxybenzonitrile?
The canonical SMILES for 3-(deuteriomethyl)-4-hydroxybenzonitrile is [2H]Cc1cc(C#N)ccc1O.
What is the InChIKey of 3-(deuteriomethyl)-4-hydroxybenzonitrile?
The InChIKey is WTTADDGUHFYGEH-MICDWDOJSA-N. The full InChI is InChI=1S/C8H7NO/c1-6-4-7(5-9)2-3-8(6)10/h2-4,10H,1H3/i1D.
What are the key properties of 3-(deuteriomethyl)-4-hydroxybenzonitrile?
3-(deuteriomethyl)-4-hydroxybenzonitrile has a molecular weight of 134.16 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(deuteriomethyl)-4-hydroxybenzonitrile is sourced from PubChem (CID 170699485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).