3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile

C10H9F3N2O3 — CID 171901660

IUPAC3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile
SMILESN#CCC(O)C(O)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O3/c11-10(12,13)6-3-5(4-15-9(6)18)8(17)7(16)1-2-14/h3-4,7-8,16-17H,1H2,(H,15,18)
InChIKeyDBTQOTNGKMYZRS-UHFFFAOYSA-N
MW262.19 g/mol
LogP0.70
Rot. Bonds3

About 3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile

3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile (PubChem CID 171901660) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile
PubChem CID171901660
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile
SMILESN#CCC(O)C(O)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O3/c11-10(12,13)6-3-5(4-15-9(6)18)8(17)7(16)1-2-14/h3-4,7-8,16-17H,1H2,(H,15,18)
InChIKeyDBTQOTNGKMYZRS-UHFFFAOYSA-N
XLogP0.70
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroxy-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoic acid
CID 170824651
4-(5-cyano-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutanoic acid
CID 171877672
3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile
CID 171901212
3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile
CID 171901839
3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 171901873
3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile
CID 171901376
4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900790
5-methoxy-3-(trifluoromethyl)-1H-pyridin-2-one
CID 130953520
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile
CID 171869993
N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl]acetamide
CID 171883046
4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile
CID 171901747

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile (CID 171901660) is 3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile is N#CCC(O)C(O)c1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of 3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile?
The InChIKey is DBTQOTNGKMYZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c11-10(12,13)6-3-5(4-15-9(6)18)8(17)7(16)1-2-14/h3-4,7-8,16-17H,1H2,(H,15,18).
What are the key properties of 3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile?
3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile has a molecular weight of 262.19 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile is sourced from PubChem (CID 171901660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).