4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile

C11H11NO4 — CID 171900834

IUPAC4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cccc(C=O)c1O
InChIInChI=1S/C11H11NO4/c12-5-4-9(14)11(16)8-3-1-2-7(6-13)10(8)15/h1-3,6,9,11,14-16H,4H2
InChIKeyXUYYLIZRYOWYLS-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.51
Rot. Bonds4

About 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile

4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile (PubChem CID 171900834) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile
PubChem CID171900834
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cccc(C=O)c1O
InChIInChI=1S/C11H11NO4/c12-5-4-9(14)11(16)8-3-1-2-7(6-13)10(8)15/h1-3,6,9,11,14-16H,4H2
InChIKeyXUYYLIZRYOWYLS-UHFFFAOYSA-N
XLogP0.51
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900878
methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895459
4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900873
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901884
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile
CID 171901161
4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900883
4-(3-formyl-4-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901883
2-hydroxy-3-[(1R)-1-phenylpropyl]benzaldehyde
CID 12066885
3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile
CID 171901139
3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile
CID 171901212

Frequently Asked Questions

What is the IUPAC name of 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile (CID 171900834) is 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1cccc(C=O)c1O.
What is the InChIKey of 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile?
The InChIKey is XUYYLIZRYOWYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c12-5-4-9(14)11(16)8-3-1-2-7(6-13)10(8)15/h1-3,6,9,11,14-16H,4H2.
What are the key properties of 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile?
4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile has a molecular weight of 221.21 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171900834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).