sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate

C6H4F2NNaO3 — CID 55267215

IUPACsodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate
SMILESCOC(=O)/C(C#N)=C(\[O-])C(F)F.[Na+]
InChIInChI=1S/C6H5F2NO3.Na/c1-12-6(11)3(2-9)4(10)5(7)8;/h5,10H,1H3;/q;+1/p-1/b4-3-;
InChIKeyDLMAOWOMAXCEPT-LNKPDPKZSA-M
MW199.09 g/mol
LogP-3.43
Rot. Bonds2

About sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate

sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate (PubChem CID 55267215) has the molecular formula C6H4F2NNaO3 and a molecular weight of 199.09 g/mol. Its IUPAC name is sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate
PubChem CID55267215
Molecular FormulaC6H4F2NNaO3
Molecular Weight199.09 g/mol
Exact Mass199.01
IUPAC Namesodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate
SMILESCOC(=O)/C(C#N)=C(\[O-])C(F)F.[Na+]
InChIInChI=1S/C6H5F2NO3.Na/c1-12-6(11)3(2-9)4(10)5(7)8;/h5,10H,1H3;/q;+1/p-1/b4-3-;
InChIKeyDLMAOWOMAXCEPT-LNKPDPKZSA-M
XLogP-3.43
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.09
LogP ≤ 5-3.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate?
The IUPAC name of sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate (CID 55267215) is sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate.
What is the SMILES notation for sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate?
The canonical SMILES for sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate is COC(=O)/C(C#N)=C(\[O-])C(F)F.[Na+].
What is the InChIKey of sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate?
The InChIKey is DLMAOWOMAXCEPT-LNKPDPKZSA-M. The full InChI is InChI=1S/C6H5F2NO3.Na/c1-12-6(11)3(2-9)4(10)5(7)8;/h5,10H,1H3;/q;+1/p-1/b4-3-;.
What are the key properties of sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate?
sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate has a molecular weight of 199.09 g/mol, XLogP of -3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate is sourced from PubChem (CID 55267215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).