4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile

C9H8ClFN2O2 — CID 171900712

IUPAC4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cnc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFN2O2/c10-6-3-5(4-13-9(6)11)8(15)7(14)1-2-12/h3-4,7-8,14-15H,1H2
InChIKeyLRIHVYVJPXHIBY-UHFFFAOYSA-N
MW230.63 g/mol
LogP1.18
Rot. Bonds3

About 4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile

4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile (PubChem CID 171900712) has the molecular formula C9H8ClFN2O2 and a molecular weight of 230.63 g/mol. Its IUPAC name is 4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile
PubChem CID171900712
Molecular FormulaC9H8ClFN2O2
Molecular Weight230.63 g/mol
Exact Mass230.03
IUPAC Name4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cnc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFN2O2/c10-6-3-5(4-13-9(6)11)8(15)7(14)1-2-12/h3-4,7-8,14-15H,1H2
InChIKeyLRIHVYVJPXHIBY-UHFFFAOYSA-N
XLogP1.18
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.63
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171901068
4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900790
1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol
CID 171872046
4-(6-chloro-5-methyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900665
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
4-(3,5-dichloro-4-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900710
4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171902022
5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171900618
2-amino-5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carboxylic acid
CID 171901339
4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171900866
(1R)-1-(5-chloro-6-fluoro-3-pyridinyl)-2,2,2-trifluoroethanamine
CID 131029081
4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900676

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile (CID 171900712) is 4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1cnc(F)c(Cl)c1.
What is the InChIKey of 4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The InChIKey is LRIHVYVJPXHIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2O2/c10-6-3-5(4-13-9(6)11)8(15)7(14)1-2-12/h3-4,7-8,14-15H,1H2.
What are the key properties of 4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile?
4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile has a molecular weight of 230.63 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171900712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).