2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile

C16H15NO4 — CID 171871416

IUPAC2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile
SMILESN#CC(O)C(O)c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C16H15NO4/c17-9-15(19)16(20)13-7-6-12(8-14(13)18)21-10-11-4-2-1-3-5-11/h1-8,15-16,18-20H,10H2
InChIKeyCZHCHRAGYNSNSG-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.89
Rot. Bonds5

About 2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile

2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile (PubChem CID 171871416) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile
PubChem CID171871416
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile
SMILESN#CC(O)C(O)c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C16H15NO4/c17-9-15(19)16(20)13-7-6-12(8-14(13)18)21-10-11-4-2-1-3-5-11/h1-8,15-16,18-20H,10H2
InChIKeyCZHCHRAGYNSNSG-UHFFFAOYSA-N
XLogP1.89
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-4-phenylmethoxyphenyl)propane-1,2,3-triol
CID 170819017
2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanoic acid
CID 170825141
2-[(1R)-1-amino-2-hydroxyethyl]-5-phenylmethoxyphenol;hydrochloride
CID 171234127
2-[(1R)-1-aminoprop-2-enyl]-5-phenylmethoxyphenol
CID 171214455
2-[(1R)-1-aminopropyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214454
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
2-hydroxy-2-(4-phenylmethoxyphenyl)acetonitrile
CID 15557528
2-[(1R)-1-amino-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214501
2-[(1R)-1-amino-4-hydroxybutyl]-5-phenylmethoxyphenol
CID 171214502
2-[(1R)-1-amino-3-fluoropropyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214474
(3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306383
4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]benzene-1,3-diol
CID 139828428

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile (CID 171871416) is 2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile is N#CC(O)C(O)c1ccc(OCc2ccccc2)cc1O.
What is the InChIKey of 2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile?
The InChIKey is CZHCHRAGYNSNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c17-9-15(19)16(20)13-7-6-12(8-14(13)18)21-10-11-4-2-1-3-5-11/h1-8,15-16,18-20H,10H2.
What are the key properties of 2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile?
2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile has a molecular weight of 285.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile is sourced from PubChem (CID 171871416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).