sodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile

C5H2F2N2NaO+ — CID 22618505

IUPACsodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile
SMILESN#CC(C#N)=C(O)C(F)F.[Na+]
InChIInChI=1S/C5H2F2N2O.Na/c6-5(7)4(10)3(1-8)2-9;/h5,10H;/q;+1
InChIKeyZHXBYGFBLWYWML-UHFFFAOYSA-N
MW167.07 g/mol
LogP-1.89
Rot. Bonds1

About sodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile

sodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile (PubChem CID 22618505) has the molecular formula C5H2F2N2NaO+ and a molecular weight of 167.07 g/mol. Its IUPAC name is sodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile.

Molecular Properties

Compound Namesodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile
PubChem CID22618505
Molecular FormulaC5H2F2N2NaO+
Molecular Weight167.07 g/mol
Exact Mass167.00
IUPAC Namesodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile
SMILESN#CC(C#N)=C(O)C(F)F.[Na+]
InChIInChI=1S/C5H2F2N2O.Na/c6-5(7)4(10)3(1-8)2-9;/h5,10H;/q;+1
InChIKeyZHXBYGFBLWYWML-UHFFFAOYSA-N
XLogP-1.89
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.07
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile?
The IUPAC name of sodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile (CID 22618505) is sodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile.
What is the SMILES notation for sodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile?
The canonical SMILES for sodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile is N#CC(C#N)=C(O)C(F)F.[Na+].
What is the InChIKey of sodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile?
The InChIKey is ZHXBYGFBLWYWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F2N2O.Na/c6-5(7)4(10)3(1-8)2-9;/h5,10H;/q;+1.
What are the key properties of sodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile?
sodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile has a molecular weight of 167.07 g/mol, XLogP of -1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,2-difluoro-1-hydroxyethylidene)propanedinitrile is sourced from PubChem (CID 22618505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).