2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile

C11H13NO3 — CID 171870155

IUPAC2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile
SMILESCOCc1ccc(C(O)C(O)C#N)cc1
InChIInChI=1S/C11H13NO3/c1-15-7-8-2-4-9(5-3-8)11(14)10(13)6-12/h2-5,10-11,13-14H,7H2,1H3
InChIKeyYRNNZRYQXASOJJ-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.75
Rot. Bonds4

About 2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile

2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile (PubChem CID 171870155) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile
PubChem CID171870155
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile
SMILESCOCc1ccc(C(O)C(O)C#N)cc1
InChIInChI=1S/C11H13NO3/c1-15-7-8-2-4-9(5-3-8)11(14)10(13)6-12/h2-5,10-11,13-14H,7H2,1H3
InChIKeyYRNNZRYQXASOJJ-UHFFFAOYSA-N
XLogP0.75
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.75
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

3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870282
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanoic acid
CID 170823892
methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate
CID 171871232
2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile
CID 82884889
4-hydroxy-4-[4-(methoxymethyl)phenyl]-2,3-dimethylbutanoic acid
CID 79414012
2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile
CID 171870065
3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile
CID 171871163
2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
CID 171870100
2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile
CID 171871202
5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid
CID 171871244
3-(4-hydrazinylphenyl)-2,3-dihydroxypropanenitrile
CID 171869910

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile (CID 171870155) is 2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile is COCc1ccc(C(O)C(O)C#N)cc1.
What is the InChIKey of 2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile?
The InChIKey is YRNNZRYQXASOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-15-7-8-2-4-9(5-3-8)11(14)10(13)6-12/h2-5,10-11,13-14H,7H2,1H3.
What are the key properties of 2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile?
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile has a molecular weight of 207.23 g/mol, XLogP of 0.75, 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-(methoxymethyl)phenyl]propanenitrile is sourced from PubChem (CID 171870155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).