alpha,4-Dihydroxybenzeneacetonitrile

C8H7NO2 — CID 166768

IUPAC2-hydroxy-2-(4-hydroxyphenyl)acetonitrile
SMILESC1=CC(=CC=C1C(C#N)O)O
InChIInChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H
InChIKeyHOOOPXDSCKBLFG-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.70
Rot. Bonds1

About alpha,4-Dihydroxybenzeneacetonitrile

alpha,4-Dihydroxybenzeneacetonitrile (PubChem CID 166768) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-hydroxy-2-(4-hydroxyphenyl)acetonitrile.

Molecular Properties

Compound Namealpha,4-Dihydroxybenzeneacetonitrile
PubChem CID166768
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name2-hydroxy-2-(4-hydroxyphenyl)acetonitrile
SMILESC1=CC(=CC=C1C(C#N)O)O
InChIInChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H
InChIKeyHOOOPXDSCKBLFG-UHFFFAOYSA-N
XLogP0.70
TPSA64.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity164

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

Octopamine
CID 4581
Tyrosol
CID 10393
4-Hydroxybenzyl Alcohol
CID 125
Mandelonitrile
CID 10758
2,3-bis(4-Hydroxyphenyl)propionitrile
CID 102614
(R)-Octopamine
CID 440266
4-Cyanophenol
CID 13019
4-Hydroxybenzyl cyanide
CID 26548
(alphaR)-4-Hydroxy-alpha-methylbenzenepropanol
CID 919205
4-Hydroxybenzylidenemalononitrile
CID 92970
2-Hydroxybenzonitrile
CID 11907
p-Coumaryl alcohol
CID 5280535

Frequently Asked Questions

What is the IUPAC name of alpha,4-Dihydroxybenzeneacetonitrile?
The IUPAC name of alpha,4-Dihydroxybenzeneacetonitrile (CID 166768) is 2-hydroxy-2-(4-hydroxyphenyl)acetonitrile.
What is the SMILES notation for alpha,4-Dihydroxybenzeneacetonitrile?
The canonical SMILES for alpha,4-Dihydroxybenzeneacetonitrile is C1=CC(=CC=C1C(C#N)O)O.
What is the InChIKey of alpha,4-Dihydroxybenzeneacetonitrile?
The InChIKey is HOOOPXDSCKBLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H.
What are the key properties of alpha,4-Dihydroxybenzeneacetonitrile?
alpha,4-Dihydroxybenzeneacetonitrile has a molecular weight of 149.15 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for alpha,4-Dihydroxybenzeneacetonitrile is sourced from PubChem (CID 166768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).