potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide

C12H10BF3KNO2 — CID 135072604

IUPACpotassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide
SMILESCCOC(=O)/C(C#N)=C/c1ccc([B-](F)(F)F)cc1.[K+]
InChIInChI=1S/C12H10BF3NO2.K/c1-2-19-12(18)10(8-17)7-9-3-5-11(6-4-9)13(14,15)16;/h3-7H,2H2,1H3;/q-1;+1/b10-7+;
InChIKeyUXTGUFCAPZINHW-HCUGZAAXSA-N
MW307.12 g/mol
LogP-0.78
Rot. Bonds4

About potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide

potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide (PubChem CID 135072604) has the molecular formula C12H10BF3KNO2 and a molecular weight of 307.12 g/mol. Its IUPAC name is potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide.

Molecular Properties

Compound Namepotassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide
PubChem CID135072604
Molecular FormulaC12H10BF3KNO2
Molecular Weight307.12 g/mol
Exact Mass307.04
IUPAC Namepotassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide
SMILESCCOC(=O)/C(C#N)=C/c1ccc([B-](F)(F)F)cc1.[K+]
InChIInChI=1S/C12H10BF3NO2.K/c1-2-19-12(18)10(8-17)7-9-3-5-11(6-4-9)13(14,15)16;/h3-7H,2H2,1H3;/q-1;+1/b10-7+;
InChIKeyUXTGUFCAPZINHW-HCUGZAAXSA-N
XLogP-0.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-5-hydroxy-3-oxopent-1-en-4-ynyl]phenyl]prop-2-enoate
CID 157179628
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
CID 139578158
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
ethyl 2-cyano-3-[4-[4-[[4-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]phenyl]methyl]-N-methylanilino]phenyl]prop-2-enoate
CID 123805797
ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate
CID 5400987
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354

Frequently Asked Questions

What is the IUPAC name of potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide?
The IUPAC name of potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide (CID 135072604) is potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide.
What is the SMILES notation for potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide?
The canonical SMILES for potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide is CCOC(=O)/C(C#N)=C/c1ccc([B-](F)(F)F)cc1.[K+].
What is the InChIKey of potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide?
The InChIKey is UXTGUFCAPZINHW-HCUGZAAXSA-N. The full InChI is InChI=1S/C12H10BF3NO2.K/c1-2-19-12(18)10(8-17)7-9-3-5-11(6-4-9)13(14,15)16;/h3-7H,2H2,1H3;/q-1;+1/b10-7+;.
What are the key properties of potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide?
potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide has a molecular weight of 307.12 g/mol, XLogP of -0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide is sourced from PubChem (CID 135072604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).