4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile

C13H9NO4 — CID 21474401

IUPAC4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(O)c2occc(=O)c2O)cc1
InChIInChI=1S/C13H9NO4/c14-7-8-1-3-9(4-2-8)11(16)13-12(17)10(15)5-6-18-13/h1-6,11,16-17H
InChIKeyFCOXFENDQOPVHU-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.30
Rot. Bonds2

About 4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile

4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile (PubChem CID 21474401) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile
PubChem CID21474401
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(O)c2occc(=O)c2O)cc1
InChIInChI=1S/C13H9NO4/c14-7-8-1-3-9(4-2-8)11(16)13-12(17)10(15)5-6-18-13/h1-6,11,16-17H
InChIKeyFCOXFENDQOPVHU-UHFFFAOYSA-N
XLogP1.30
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(R)-hydroxy-(4-hydroxyphenyl)methyl]benzonitrile
CID 125469519
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile
CID 129142530
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-hydroxybenzonitrile
CID 53435365
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
4-[2-(furan-3-yl)-1-hydroxyethyl]benzonitrile
CID 83172812
4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile
CID 22297935
4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile
CID 115480929
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[3,4-dihydro-2H-pyran-6-yl(hydroxy)methyl]benzonitrile
CID 114985464
bis(4-hydroxybenzonitrile);zirconium(2+);dichloride
CID 174392675

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile (CID 21474401) is 4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile is N#Cc1ccc(C(O)c2occc(=O)c2O)cc1.
What is the InChIKey of 4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile?
The InChIKey is FCOXFENDQOPVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c14-7-8-1-3-9(4-2-8)11(16)13-12(17)10(15)5-6-18-13/h1-6,11,16-17H.
What are the key properties of 4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile?
4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile has a molecular weight of 243.22 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(3-hydroxy-4-oxopyran-2-yl)methyl]benzonitrile is sourced from PubChem (CID 21474401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).