3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile

C8H7ClN2O2 — CID 171869707

IUPAC3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cccnc1Cl
InChIInChI=1S/C8H7ClN2O2/c9-8-5(2-1-3-11-8)7(13)6(12)4-10/h1-3,6-7,12-13H
InChIKeyJSXCUWMMEDOUIO-UHFFFAOYSA-N
MW198.61 g/mol
LogP0.65
Rot. Bonds2

About 3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile

3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile (PubChem CID 171869707) has the molecular formula C8H7ClN2O2 and a molecular weight of 198.61 g/mol. Its IUPAC name is 3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile
PubChem CID171869707
Molecular FormulaC8H7ClN2O2
Molecular Weight198.61 g/mol
Exact Mass198.02
IUPAC Name3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cccnc1Cl
InChIInChI=1S/C8H7ClN2O2/c9-8-5(2-1-3-11-8)7(13)6(12)4-10/h1-3,6-7,12-13H
InChIKeyJSXCUWMMEDOUIO-UHFFFAOYSA-N
XLogP0.65
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 50.65
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

(2-chloro-3-pyridinyl)methanediol
CID 163733643
bis(2-chloro-3-pyridinyl)methanol
CID 14691920
1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819352
(1S)-1-(2-chloro-3-pyridinyl)ethanol
CID 86330823
2,3-dihydroxy-3-(3-hydroxy-2-pyridinyl)propanenitrile
CID 171869735
(2R)-2-(benzenesulfonyl)-2-(2-chloro-3-pyridinyl)acetonitrile
CID 125491707
2,3-dihydroxy-3-(2-hydroxyphenyl)propanenitrile
CID 171869667
3-(2-fluoro-3-formyl-4-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171871356
2,3-dihydroxy-3-(2-iodophenyl)propanenitrile
CID 171871505
3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile
CID 171871679
(3R)-3-amino-3-(2-chloro-3-pyridinyl)propanenitrile;hydrochloride
CID 171260290
1-(2-chloro-3-pyridinyl)propane-1,3-diol
CID 59846570

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile (CID 171869707) is 3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1cccnc1Cl.
What is the InChIKey of 3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile?
The InChIKey is JSXCUWMMEDOUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2/c9-8-5(2-1-3-11-8)7(13)6(12)4-10/h1-3,6-7,12-13H.
What are the key properties of 3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile?
3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile has a molecular weight of 198.61 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171869707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).