[(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid

C12H10F3N2O5P — CID 70063474

IUPAC[(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n(C/C=C\P(=O)(O)O)c1=O
InChIInChI=1S/C12H10F3N2O5P/c13-12(14,15)7-2-3-9-8(6-7)16-10(18)11(19)17(9)4-1-5-23(20,21)22/h1-3,5-6H,4H2,(H,16,18)(H2,20,21,22)/b5-1-
InChIKeyTZTLSHMLBDPGGW-KTAJNNJTSA-N
MW350.19 g/mol
LogP1.40
Rot. Bonds3

About [(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid

[(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid (PubChem CID 70063474) has the molecular formula C12H10F3N2O5P and a molecular weight of 350.19 g/mol. Its IUPAC name is [(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid
PubChem CID70063474
Molecular FormulaC12H10F3N2O5P
Molecular Weight350.19 g/mol
Exact Mass350.03
IUPAC Name[(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n(C/C=C\P(=O)(O)O)c1=O
InChIInChI=1S/C12H10F3N2O5P/c13-12(14,15)7-2-3-9-8(6-7)16-10(18)11(19)17(9)4-1-5-23(20,21)22/h1-3,5-6H,4H2,(H,16,18)(H2,20,21,22)/b5-1-
InChIKeyTZTLSHMLBDPGGW-KTAJNNJTSA-N
XLogP1.40
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid?
The IUPAC name of [(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid (CID 70063474) is [(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid.
What is the SMILES notation for [(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid?
The canonical SMILES for [(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid is O=c1[nH]c2cc(C(F)(F)F)ccc2n(C/C=C\P(=O)(O)O)c1=O.
What is the InChIKey of [(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid?
The InChIKey is TZTLSHMLBDPGGW-KTAJNNJTSA-N. The full InChI is InChI=1S/C12H10F3N2O5P/c13-12(14,15)7-2-3-9-8(6-7)16-10(18)11(19)17(9)4-1-5-23(20,21)22/h1-3,5-6H,4H2,(H,16,18)(H2,20,21,22)/b5-1-.
What are the key properties of [(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid?
[(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid has a molecular weight of 350.19 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid is sourced from PubChem (CID 70063474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).