2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile

C15H13NO3 — CID 171871202

IUPAC2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile
SMILESN#CC(O)C(O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H13NO3/c16-10-14(17)15(18)11-6-8-13(9-7-11)19-12-4-2-1-3-5-12/h1-9,14-15,17-18H
InChIKeyYOIKMJTWHRLBFS-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.40
Rot. Bonds4

About 2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile

2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile (PubChem CID 171871202) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile
PubChem CID171871202
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile
SMILESN#CC(O)C(O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H13NO3/c16-10-14(17)15(18)11-6-8-13(9-7-11)19-12-4-2-1-3-5-12/h1-9,14-15,17-18H
InChIKeyYOIKMJTWHRLBFS-UHFFFAOYSA-N
XLogP2.40
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-(4-phenoxyphenyl)acetonitrile
CID 11436051
2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
CID 171870416
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
1-(4-phenoxyphenyl)ethanol;hydrochloride
CID 67663526
4-amino-1-(4-phenoxyphenyl)butane-1,2-diol
CID 171882229
3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile
CID 171871163
3-(4-hydrazinylphenyl)-2,3-dihydroxypropanenitrile
CID 171869910
dimethylamino-(4-phenoxyphenyl)methanol
CID 116909552
(1S)-2-amino-1-(4-phenoxyphenyl)ethanol
CID 39247565
(3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile
CID 171260053
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile
CID 171870155
1-[4-[4-(1-hydroxy-2-methylpropyl)phenoxy]phenyl]-2-methylpropan-1-ol
CID 70467453

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile (CID 171871202) is 2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile is N#CC(O)C(O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile?
The InChIKey is YOIKMJTWHRLBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c16-10-14(17)15(18)11-6-8-13(9-7-11)19-12-4-2-1-3-5-12/h1-9,14-15,17-18H.
What are the key properties of 2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile?
2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile has a molecular weight of 255.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile is sourced from PubChem (CID 171871202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).