disodium;2,6-difluoro-3-phosphonatobenzonitrile

C7H2F2NNa2O3P — CID 141429115

IUPACdisodium;2,6-difluoro-3-phosphonatobenzonitrile
SMILESN#Cc1c(F)ccc(P(=O)([O-])[O-])c1F.[Na+].[Na+]
InChIInChI=1S/C7H4F2NO3P.2Na/c8-5-1-2-6(14(11,12)13)7(9)4(5)3-10;;/h1-2H,(H2,11,12,13);;/q;2*+1/p-2
InChIKeyWLKJEYGXHDAAFR-UHFFFAOYSA-L
MW263.05 g/mol
LogP-6.62
Rot. Bonds1

About disodium;2,6-difluoro-3-phosphonatobenzonitrile

disodium;2,6-difluoro-3-phosphonatobenzonitrile (PubChem CID 141429115) has the molecular formula C7H2F2NNa2O3P and a molecular weight of 263.05 g/mol. Its IUPAC name is disodium;2,6-difluoro-3-phosphonatobenzonitrile.

Molecular Properties

Compound Namedisodium;2,6-difluoro-3-phosphonatobenzonitrile
PubChem CID141429115
Molecular FormulaC7H2F2NNa2O3P
Molecular Weight263.05 g/mol
Exact Mass262.95
IUPAC Namedisodium;2,6-difluoro-3-phosphonatobenzonitrile
SMILESN#Cc1c(F)ccc(P(=O)([O-])[O-])c1F.[Na+].[Na+]
InChIInChI=1S/C7H4F2NO3P.2Na/c8-5-1-2-6(14(11,12)13)7(9)4(5)3-10;;/h1-2H,(H2,11,12,13);;/q;2*+1/p-2
InChIKeyWLKJEYGXHDAAFR-UHFFFAOYSA-L
XLogP-6.62
TPSA86.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.05
LogP ≤ 5-6.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze disodium;2,6-difluoro-3-phosphonatobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;2,6-difluoro-3-phosphonatobenzonitrile?
The IUPAC name of disodium;2,6-difluoro-3-phosphonatobenzonitrile (CID 141429115) is disodium;2,6-difluoro-3-phosphonatobenzonitrile.
What is the SMILES notation for disodium;2,6-difluoro-3-phosphonatobenzonitrile?
The canonical SMILES for disodium;2,6-difluoro-3-phosphonatobenzonitrile is N#Cc1c(F)ccc(P(=O)([O-])[O-])c1F.[Na+].[Na+].
What is the InChIKey of disodium;2,6-difluoro-3-phosphonatobenzonitrile?
The InChIKey is WLKJEYGXHDAAFR-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H4F2NO3P.2Na/c8-5-1-2-6(14(11,12)13)7(9)4(5)3-10;;/h1-2H,(H2,11,12,13);;/q;2*+1/p-2.
What are the key properties of disodium;2,6-difluoro-3-phosphonatobenzonitrile?
disodium;2,6-difluoro-3-phosphonatobenzonitrile has a molecular weight of 263.05 g/mol, XLogP of -6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,6-difluoro-3-phosphonatobenzonitrile is sourced from PubChem (CID 141429115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).