3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile

C9H9FN2O2 — CID 171869933

IUPAC3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile
SMILESCc1cc(C(O)C(O)C#N)cnc1F
InChIInChI=1S/C9H9FN2O2/c1-5-2-6(4-12-9(5)10)8(14)7(13)3-11/h2,4,7-8,13-14H,1H3
InChIKeyKQHPXHVSPOUAOE-UHFFFAOYSA-N
MW196.18 g/mol
LogP0.45
Rot. Bonds2

About 3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile

3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile (PubChem CID 171869933) has the molecular formula C9H9FN2O2 and a molecular weight of 196.18 g/mol. Its IUPAC name is 3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile
PubChem CID171869933
Molecular FormulaC9H9FN2O2
Molecular Weight196.18 g/mol
Exact Mass196.06
IUPAC Name3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile
SMILESCc1cc(C(O)C(O)C#N)cnc1F
InChIInChI=1S/C9H9FN2O2/c1-5-2-6(4-12-9(5)10)8(14)7(13)3-11/h2,4,7-8,13-14H,1H3
InChIKeyKQHPXHVSPOUAOE-UHFFFAOYSA-N
XLogP0.45
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 50.45
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-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171869978
3-chloro-1-(6-fluoro-5-methyl-3-pyridinyl)propane-1,2-diol
CID 171861738
(6-fluoro-5-methyl-3-pyridinyl)-methoxymethanol
CID 146531706
(1S,2S)-1-amino-1-(6-fluoro-5-methyl-3-pyridinyl)propan-2-ol
CID 55292212
2,3-dihydroxy-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile
CID 171871156
3-(2-fluoro-4-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171869715
(1S)-1-(6-fluoro-5-methyl-3-pyridinyl)ethane-1,2-diamine
CID 55274137
3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171870251
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
3-amino-3-(6-fluoro-5-methyl-3-pyridinyl)propanoic acid
CID 55272910
3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870525
3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869760

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile (CID 171869933) is 3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile is Cc1cc(C(O)C(O)C#N)cnc1F.
What is the InChIKey of 3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile?
The InChIKey is KQHPXHVSPOUAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2/c1-5-2-6(4-12-9(5)10)8(14)7(13)3-11/h2,4,7-8,13-14H,1H3.
What are the key properties of 3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile?
3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile has a molecular weight of 196.18 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171869933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).