2-(2,3-dihydroxyphenyl)propanenitrile

C9H9NO2 — CID 131537955

IUPAC2-(2,3-dihydroxyphenyl)propanenitrile
SMILESCC(C#N)c1cccc(O)c1O
InChIInChI=1S/C9H9NO2/c1-6(5-10)7-3-2-4-8(11)9(7)12/h2-4,6,11-12H,1H3
InChIKeyNGPIKQJXPVPDJF-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.72
Rot. Bonds1

About 2-(2,3-dihydroxyphenyl)propanenitrile

2-(2,3-dihydroxyphenyl)propanenitrile (PubChem CID 131537955) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-(2,3-dihydroxyphenyl)propanenitrile.

Molecular Properties

Compound Name2-(2,3-dihydroxyphenyl)propanenitrile
PubChem CID131537955
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name2-(2,3-dihydroxyphenyl)propanenitrile
SMILESCC(C#N)c1cccc(O)c1O
InChIInChI=1S/C9H9NO2/c1-6(5-10)7-3-2-4-8(11)9(7)12/h2-4,6,11-12H,1H3
InChIKeyNGPIKQJXPVPDJF-UHFFFAOYSA-N
XLogP1.72
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-2-hydroxyphenyl)propanenitrile
CID 130135005
2-[2-(1-hydroxyethyl)phenyl]propanenitrile
CID 19377147
2-(3,4-difluoro-2-hydroxyphenyl)propanenitrile
CID 84768882
2-(4-chloro-2-hydroxy-3-methylphenyl)propanenitrile
CID 130135122
2-(2,3-dichlorophenyl)propanenitrile
CID 69268424
2-(2,3-diaminophenyl)propanenitrile
CID 23459353
2-[2-(1-cyanoethyl)-3-methylphenyl]propanenitrile
CID 67685054
2-(2-aminophenyl)propanenitrile
CID 20509311
2-(2-iodophenyl)propanenitrile
CID 66855147
3-(dihydroxymethyl)benzene-1,2-diol
CID 22263395
2-(3-chloro-2-iodophenyl)propanenitrile
CID 122656408
2-(1-cyanoethyl)-6-fluorobenzoic acid
CID 130135096

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxyphenyl)propanenitrile?
The IUPAC name of 2-(2,3-dihydroxyphenyl)propanenitrile (CID 131537955) is 2-(2,3-dihydroxyphenyl)propanenitrile.
What is the SMILES notation for 2-(2,3-dihydroxyphenyl)propanenitrile?
The canonical SMILES for 2-(2,3-dihydroxyphenyl)propanenitrile is CC(C#N)c1cccc(O)c1O.
What is the InChIKey of 2-(2,3-dihydroxyphenyl)propanenitrile?
The InChIKey is NGPIKQJXPVPDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-6(5-10)7-3-2-4-8(11)9(7)12/h2-4,6,11-12H,1H3.
What are the key properties of 2-(2,3-dihydroxyphenyl)propanenitrile?
2-(2,3-dihydroxyphenyl)propanenitrile has a molecular weight of 163.18 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxyphenyl)propanenitrile is sourced from PubChem (CID 131537955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).