3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile

C7H6FN3O2 — CID 171869671

IUPAC3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cnc(F)nc1
InChIInChI=1S/C7H6FN3O2/c8-7-10-2-4(3-11-7)6(13)5(12)1-9/h2-3,5-6,12-13H
InChIKeyCIXSSPWHFYAEOF-UHFFFAOYSA-N
MW183.14 g/mol
LogP-0.47
Rot. Bonds2

About 3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile

3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile (PubChem CID 171869671) has the molecular formula C7H6FN3O2 and a molecular weight of 183.14 g/mol. Its IUPAC name is 3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile
PubChem CID171869671
Molecular FormulaC7H6FN3O2
Molecular Weight183.14 g/mol
Exact Mass183.04
IUPAC Name3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cnc(F)nc1
InChIInChI=1S/C7H6FN3O2/c8-7-10-2-4(3-11-7)6(13)5(12)1-9/h2-3,5-6,12-13H
InChIKeyCIXSSPWHFYAEOF-UHFFFAOYSA-N
XLogP-0.47
TPSA90.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.14
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile (CID 171869671) is 3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1cnc(F)nc1.
What is the InChIKey of 3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile?
The InChIKey is CIXSSPWHFYAEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FN3O2/c8-7-10-2-4(3-11-7)6(13)5(12)1-9/h2-3,5-6,12-13H.
What are the key properties of 3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile?
3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile has a molecular weight of 183.14 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoropyrimidin-5-yl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171869671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).