3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile

C8H7ClN2O3 — CID 171869995

IUPAC3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1c[nH]c(=O)c(Cl)c1
InChIInChI=1S/C8H7ClN2O3/c9-5-1-4(3-11-8(5)14)7(13)6(12)2-10/h1,3,6-7,12-13H,(H,11,14)
InChIKeyDUMZYBIYBOOQFR-UHFFFAOYSA-N
MW214.61 g/mol
LogP-0.05
Rot. Bonds2

About 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile

3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile (PubChem CID 171869995) has the molecular formula C8H7ClN2O3 and a molecular weight of 214.61 g/mol. Its IUPAC name is 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile
PubChem CID171869995
Molecular FormulaC8H7ClN2O3
Molecular Weight214.61 g/mol
Exact Mass214.01
IUPAC Name3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1c[nH]c(=O)c(Cl)c1
InChIInChI=1S/C8H7ClN2O3/c9-5-1-4(3-11-8(5)14)7(13)6(12)2-10/h1,3,6-7,12-13H,(H,11,14)
InChIKeyDUMZYBIYBOOQFR-UHFFFAOYSA-N
XLogP-0.05
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile (CID 171869995) is 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1c[nH]c(=O)c(Cl)c1.
What is the InChIKey of 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile?
The InChIKey is DUMZYBIYBOOQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O3/c9-5-1-4(3-11-8(5)14)7(13)6(12)2-10/h1,3,6-7,12-13H,(H,11,14).
What are the key properties of 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile?
3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile has a molecular weight of 214.61 g/mol, XLogP of -0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171869995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).