3-(3-formylphenyl)-2,3-dihydroxypropanenitrile

C10H9NO3 — CID 171869851

IUPAC3-(3-formylphenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cccc(C=O)c1
InChIInChI=1S/C10H9NO3/c11-5-9(13)10(14)8-3-1-2-7(4-8)6-12/h1-4,6,9-10,13-14H
InChIKeyAYSWFMBVZMVCKP-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.42
Rot. Bonds3

About 3-(3-formylphenyl)-2,3-dihydroxypropanenitrile

3-(3-formylphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171869851) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-(3-formylphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(3-formylphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171869851
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name3-(3-formylphenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cccc(C=O)c1
InChIInChI=1S/C10H9NO3/c11-5-9(13)10(14)8-3-1-2-7(4-8)6-12/h1-4,6,9-10,13-14H
InChIKeyAYSWFMBVZMVCKP-UHFFFAOYSA-N
XLogP0.42
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxy-3-(3-hydroxyphenyl)propanenitrile
CID 171869668
3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde
CID 115019110
3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
CID 171891629
4-(3-formylphenyl)-3,4-dihydroxybutanamide
CID 171898794
3-(1-fluoroethyl)benzaldehyde
CID 83856182
3-[chloro-(3-formylphenyl)methyl]benzaldehyde
CID 57015313
3-(1-fluoro-2-methylpropyl)benzaldehyde
CID 83856184
2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
CID 171870416
3-[cyclobutyl(hydroxy)methyl]benzaldehyde
CID 115018179
2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile
CID 171871056
3-(1-bromo-2-oxoethyl)benzaldehyde
CID 174741180
3-(6-formyl-2-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171870013

Frequently Asked Questions

What is the IUPAC name of 3-(3-formylphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(3-formylphenyl)-2,3-dihydroxypropanenitrile (CID 171869851) is 3-(3-formylphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(3-formylphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(3-formylphenyl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1cccc(C=O)c1.
What is the InChIKey of 3-(3-formylphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is AYSWFMBVZMVCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c11-5-9(13)10(14)8-3-1-2-7(4-8)6-12/h1-4,6,9-10,13-14H.
What are the key properties of 3-(3-formylphenyl)-2,3-dihydroxypropanenitrile?
3-(3-formylphenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 191.19 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formylphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171869851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).