3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile

C8H6F2N2O2 — CID 171869978

IUPAC3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cnc(F)c(F)c1
InChIInChI=1S/C8H6F2N2O2/c9-5-1-4(3-12-8(5)10)7(14)6(13)2-11/h1,3,6-7,13-14H
InChIKeyDDRGIMSGTBJEQZ-UHFFFAOYSA-N
MW200.14 g/mol
LogP0.28
Rot. Bonds2

About 3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile

3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile (PubChem CID 171869978) has the molecular formula C8H6F2N2O2 and a molecular weight of 200.14 g/mol. Its IUPAC name is 3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile
PubChem CID171869978
Molecular FormulaC8H6F2N2O2
Molecular Weight200.14 g/mol
Exact Mass200.04
IUPAC Name3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cnc(F)c(F)c1
InChIInChI=1S/C8H6F2N2O2/c9-5-1-4(3-12-8(5)10)7(14)6(13)2-11/h1,3,6-7,13-14H
InChIKeyDDRGIMSGTBJEQZ-UHFFFAOYSA-N
XLogP0.28
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.14
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171869933
3-(2-fluoro-4-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171869715
4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid
CID 171870810
2,3-dihydroxy-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile
CID 171871156
(1R)-1-(5,6-difluoro-3-pyridinyl)-2,2,2-trifluoroethanamine
CID 130641095
2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile
CID 171871029
4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900712
(1R)-1-(5,6-difluoro-3-pyridinyl)-2-methylpropan-1-amine
CID 130623639
3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870525
3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870855
3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171870251
methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate
CID 171870683

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile (CID 171869978) is 3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1cnc(F)c(F)c1.
What is the InChIKey of 3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile?
The InChIKey is DDRGIMSGTBJEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O2/c9-5-1-4(3-12-8(5)10)7(14)6(13)2-11/h1,3,6-7,13-14H.
What are the key properties of 3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile?
3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile has a molecular weight of 200.14 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171869978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).