3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile

C11H13NO4 — CID 171870525

IUPAC3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1cc(OC)cc(C(O)C(O)C#N)c1
InChIInChI=1S/C11H13NO4/c1-15-8-3-7(4-9(5-8)16-2)11(14)10(13)6-12/h3-5,10-11,13-14H,1-2H3
InChIKeyCIZTWSYTUHBZBW-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.62
Rot. Bonds4

About 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile

3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171870525) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171870525
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1cc(OC)cc(C(O)C(O)C#N)c1
InChIInChI=1S/C11H13NO4/c1-15-8-3-7(4-9(5-8)16-2)11(14)10(13)6-12/h3-5,10-11,13-14H,1-2H3
InChIKeyCIZTWSYTUHBZBW-UHFFFAOYSA-N
XLogP0.62
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile
CID 94842584
2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile
CID 79413244
2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile
CID 171871551
3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile
CID 171871434
1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457152
2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
CID 171870100
3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870108
3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
CID 171862328
methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate
CID 121013498
3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870839
1-(3,5-dimethoxyphenyl)-3-ethylpentane-1,2-diol
CID 103459693
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile (CID 171870525) is 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile is COc1cc(OC)cc(C(O)C(O)C#N)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is CIZTWSYTUHBZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-15-8-3-7(4-9(5-8)16-2)11(14)10(13)6-12/h3-5,10-11,13-14H,1-2H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile?
3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 223.23 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).