3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile

C10H9N3O — CID 55262773

IUPAC3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
SMILESN#CC[C@@H](N)c1cccc(C#N)c1O
InChIInChI=1S/C10H9N3O/c11-5-4-9(13)8-3-1-2-7(6-12)10(8)14/h1-3,9,14H,4,13H2/t9-/m1/s1
InChIKeyYOCATZDREJSGKT-SECBINFHSA-N
MW187.20 g/mol
LogP1.18
Rot. Bonds2

About 3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile

3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile (PubChem CID 55262773) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
PubChem CID55262773
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
SMILESN#CC[C@@H](N)c1cccc(C#N)c1O
InChIInChI=1S/C10H9N3O/c11-5-4-9(13)8-3-1-2-7(6-12)10(8)14/h1-3,9,14H,4,13H2/t9-/m1/s1
InChIKeyYOCATZDREJSGKT-SECBINFHSA-N
XLogP1.18
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
CID 130969797
2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
CID 171259902
3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile
CID 55262996
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734
3-[amino(cyano)methyl]-2-hydroxybenzonitrile
CID 130862955
(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260133
methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride
CID 171259234
3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile
CID 130001192
(3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile
CID 130665481
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile
CID 131316848
3-butan-2-yl-2-hydroxybenzonitrile
CID 67236185
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259257

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile (CID 55262773) is 3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile is N#CC[C@@H](N)c1cccc(C#N)c1O.
What is the InChIKey of 3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile?
The InChIKey is YOCATZDREJSGKT-SECBINFHSA-N. The full InChI is InChI=1S/C10H9N3O/c11-5-4-9(13)8-3-1-2-7(6-12)10(8)14/h1-3,9,14H,4,13H2/t9-/m1/s1.
What are the key properties of 3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile?
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile has a molecular weight of 187.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile is sourced from PubChem (CID 55262773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).