3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile

C7H5Cl2N3O2 — CID 171871679

IUPAC3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1c(Cl)ncnc1Cl
InChIInChI=1S/C7H5Cl2N3O2/c8-6-4(5(14)3(13)1-10)7(9)12-2-11-6/h2-3,5,13-14H
InChIKeyRNEZOWLJOHSDBV-UHFFFAOYSA-N
MW234.04 g/mol
LogP0.70
Rot. Bonds2

About 3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile

3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile (PubChem CID 171871679) has the molecular formula C7H5Cl2N3O2 and a molecular weight of 234.04 g/mol. Its IUPAC name is 3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile
PubChem CID171871679
Molecular FormulaC7H5Cl2N3O2
Molecular Weight234.04 g/mol
Exact Mass232.98
IUPAC Name3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1c(Cl)ncnc1Cl
InChIInChI=1S/C7H5Cl2N3O2/c8-6-4(5(14)3(13)1-10)7(9)12-2-11-6/h2-3,5,13-14H
InChIKeyRNEZOWLJOHSDBV-UHFFFAOYSA-N
XLogP0.70
TPSA90.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 50.70
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-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile (CID 171871679) is 3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1c(Cl)ncnc1Cl.
What is the InChIKey of 3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile?
The InChIKey is RNEZOWLJOHSDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2N3O2/c8-6-4(5(14)3(13)1-10)7(9)12-2-11-6/h2-3,5,13-14H.
What are the key properties of 3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile?
3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile has a molecular weight of 234.04 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dichloropyrimidin-5-yl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).