potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate

C10H5FKNO2 — CID 67045992

IUPACpotassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate
SMILESN#CC(=CC(=O)[O-])c1cccc(F)c1.[K+]
InChIInChI=1S/C10H6FNO2.K/c11-9-3-1-2-7(4-9)8(6-12)5-10(13)14;/h1-5H,(H,13,14);/q;+1/p-1
InChIKeyITMBYWLMIFSKCN-UHFFFAOYSA-M
MW229.25 g/mol
LogP-2.51
Rot. Bonds2

About potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate

potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 67045992) has the molecular formula C10H5FKNO2 and a molecular weight of 229.25 g/mol. Its IUPAC name is potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namepotassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate
PubChem CID67045992
Molecular FormulaC10H5FKNO2
Molecular Weight229.25 g/mol
Exact Mass228.99
IUPAC Namepotassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate
SMILESN#CC(=CC(=O)[O-])c1cccc(F)c1.[K+]
InChIInChI=1S/C10H6FNO2.K/c11-9-3-1-2-7(4-9)8(6-12)5-10(13)14;/h1-5H,(H,13,14);/q;+1/p-1
InChIKeyITMBYWLMIFSKCN-UHFFFAOYSA-M
XLogP-2.51
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 5-2.51
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'}

Analyze potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate
CID 67046107
potassium (Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 22894087
(E)-2-(3-fluorophenyl)but-2-enenitrile
CID 131998621
potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate
CID 53488056
bismuth tris(3-fluorobenzoate)
CID 132504465
(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 1250195
2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate
CID 2229665
(E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395674
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 2229489
3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2971977
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411

Frequently Asked Questions

What is the IUPAC name of potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate (CID 67045992) is potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate is N#CC(=CC(=O)[O-])c1cccc(F)c1.[K+].
What is the InChIKey of potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is ITMBYWLMIFSKCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6FNO2.K/c11-9-3-1-2-7(4-9)8(6-12)5-10(13)14;/h1-5H,(H,13,14);/q;+1/p-1.
What are the key properties of potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate?
potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 229.25 g/mol, XLogP of -2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 67045992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).