4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile

C11H10FNO3 — CID 171900873

IUPAC4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1c(F)cccc1C=O
InChIInChI=1S/C11H10FNO3/c12-8-3-1-2-7(6-14)10(8)11(16)9(15)4-5-13/h1-3,6,9,11,15-16H,4H2
InChIKeyAQACBIQZYDVHGR-UHFFFAOYSA-N
MW223.20 g/mol
LogP0.95
Rot. Bonds4

About 4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile

4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile (PubChem CID 171900873) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile
PubChem CID171900873
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1c(F)cccc1C=O
InChIInChI=1S/C11H10FNO3/c12-8-3-1-2-7(6-14)10(8)11(16)9(15)4-5-13/h1-3,6,9,11,15-16H,4H2
InChIKeyAQACBIQZYDVHGR-UHFFFAOYSA-N
XLogP0.95
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900532
4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171900834
4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900883
3-(2,6-difluorophenyl)-3-hydroxypropanenitrile
CID 79118056
(3R)-3-(2-bromo-6-fluorophenyl)-3-hydroxypropanenitrile
CID 131172063
(3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride
CID 171259948
4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901415
4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900738
3-fluoro-2-(2-hydroxybutoxy)benzaldehyde
CID 112611734
4-amino-1-(2,6-difluorophenyl)butane-1,2-diol
CID 171880830
4-(2-bromo-6-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878758

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile (CID 171900873) is 4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1c(F)cccc1C=O.
What is the InChIKey of 4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile?
The InChIKey is AQACBIQZYDVHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c12-8-3-1-2-7(6-14)10(8)11(16)9(15)4-5-13/h1-3,6,9,11,15-16H,4H2.
What are the key properties of 4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile?
4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile has a molecular weight of 223.20 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171900873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).