sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride

C7H8F2NNaO3 — CID 175011945

IUPACsodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride
SMILESCCOC(=O)/C(C#N)=C(\O)C(F)F.[H-].[Na+]
InChIInChI=1S/C7H7F2NO3.Na.H/c1-2-13-7(12)4(3-10)5(11)6(8)9;;/h6,11H,2H2,1H3;;/q;+1;-1/b5-4-;;
InChIKeyUKLLEAQYCFTHRK-WNCVTPEDSA-N
MW215.13 g/mol
LogP-1.73
Rot. Bonds3

About sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride

sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride (PubChem CID 175011945) has the molecular formula C7H8F2NNaO3 and a molecular weight of 215.13 g/mol. Its IUPAC name is sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride.

Molecular Properties

Compound Namesodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride
PubChem CID175011945
Molecular FormulaC7H8F2NNaO3
Molecular Weight215.13 g/mol
Exact Mass215.04
IUPAC Namesodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride
SMILESCCOC(=O)/C(C#N)=C(\O)C(F)F.[H-].[Na+]
InChIInChI=1S/C7H7F2NO3.Na.H/c1-2-13-7(12)4(3-10)5(11)6(8)9;;/h6,11H,2H2,1H3;;/q;+1;-1/b5-4-;;
InChIKeyUKLLEAQYCFTHRK-WNCVTPEDSA-N
XLogP-1.73
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 5-1.73
H-Bond Donors ≤ 51
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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Related Compounds

diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate
CID 54718912
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate
CID 54718914
CID 159853173
CID 159853173
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
CID 21305
ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate
CID 131857734
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
CID 169440147
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946
2-methylpropyl 2-cyano-3-ethoxybut-2-enoate
CID 71429402

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride?
The IUPAC name of sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride (CID 175011945) is sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride.
What is the SMILES notation for sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride?
The canonical SMILES for sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride is CCOC(=O)/C(C#N)=C(\O)C(F)F.[H-].[Na+].
What is the InChIKey of sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride?
The InChIKey is UKLLEAQYCFTHRK-WNCVTPEDSA-N. The full InChI is InChI=1S/C7H7F2NO3.Na.H/c1-2-13-7(12)4(3-10)5(11)6(8)9;;/h6,11H,2H2,1H3;;/q;+1;-1/b5-4-;;.
What are the key properties of sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride?
sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride has a molecular weight of 215.13 g/mol, XLogP of -1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride is sourced from PubChem (CID 175011945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).