potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate

C10H4F2KNO2 — CID 53488056

IUPACpotassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate
SMILESN#C/C(=C\C(=O)[O-])c1cc(F)ccc1F.[K+]
InChIInChI=1S/C10H5F2NO2.K/c11-7-1-2-9(12)8(4-7)6(5-13)3-10(14)15;/h1-4H,(H,14,15);/q;+1/p-1/b6-3+;
InChIKeyIPCGCZAWUPZJOO-ZIKNSQGESA-M
MW247.24 g/mol
LogP-2.37
Rot. Bonds2

About potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate

potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate (PubChem CID 53488056) has the molecular formula C10H4F2KNO2 and a molecular weight of 247.24 g/mol. Its IUPAC name is potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namepotassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate
PubChem CID53488056
Molecular FormulaC10H4F2KNO2
Molecular Weight247.24 g/mol
Exact Mass246.98
IUPAC Namepotassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate
SMILESN#C/C(=C\C(=O)[O-])c1cc(F)ccc1F.[K+]
InChIInChI=1S/C10H5F2NO2.K/c11-7-1-2-9(12)8(4-7)6(5-13)3-10(14)15;/h1-4H,(H,14,15);/q;+1/p-1/b6-3+;
InChIKeyIPCGCZAWUPZJOO-ZIKNSQGESA-M
XLogP-2.37
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 5-2.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', '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

(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enamide
CID 122366406
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 43312521
(Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile
CID 43155445
4-fluorophthalate
CID 36688510
2-bromo-1-(2,5-difluorophenyl)-2,2-difluoroethanone
CID 130136879
1-(2,5-difluorophenyl)but-3-yn-1-one
CID 63661122
(E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid
CID 10703736
3-(2,5-difluorophenyl)-3-oxopropanal
CID 43114709
N-(diaminomethylidene)-2,5-difluorobenzamide
CID 84551330
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
(2,5-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 43337472
(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methanone
CID 43337432

Frequently Asked Questions

What is the IUPAC name of potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate?
The IUPAC name of potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate (CID 53488056) is potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate.
What is the SMILES notation for potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate?
The canonical SMILES for potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate is N#C/C(=C\C(=O)[O-])c1cc(F)ccc1F.[K+].
What is the InChIKey of potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate?
The InChIKey is IPCGCZAWUPZJOO-ZIKNSQGESA-M. The full InChI is InChI=1S/C10H5F2NO2.K/c11-7-1-2-9(12)8(4-7)6(5-13)3-10(14)15;/h1-4H,(H,14,15);/q;+1/p-1/b6-3+;.
What are the key properties of potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate?
potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate has a molecular weight of 247.24 g/mol, XLogP of -2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate is sourced from PubChem (CID 53488056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).