methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid

C11H11F3N2O3P+ — CID 164838815

IUPACmethoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid
SMILESCOP(=O)(O)c1c[n+](C)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C11H10F3N2O3P/c1-16-6-10(20(17,18)19-2)8-5-7(11(12,13)14)3-4-9(8)15-16/h3-6H,1-2H3/p+1
InChIKeyUJRUEEBUPWMRKG-UHFFFAOYSA-O
MW307.19 g/mol
LogP1.54
Rot. Bonds2

About methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid

methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid (PubChem CID 164838815) has the molecular formula C11H11F3N2O3P+ and a molecular weight of 307.19 g/mol. Its IUPAC name is methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid.

Molecular Properties

Compound Namemethoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid
PubChem CID164838815
Molecular FormulaC11H11F3N2O3P+
Molecular Weight307.19 g/mol
Exact Mass307.05
IUPAC Namemethoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid
SMILESCOP(=O)(O)c1c[n+](C)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C11H10F3N2O3P/c1-16-6-10(20(17,18)19-2)8-5-7(11(12,13)14)3-4-9(8)15-16/h3-6H,1-2H3/p+1
InChIKeyUJRUEEBUPWMRKG-UHFFFAOYSA-O
XLogP1.54
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1-benzyl-1H-indazol-5-yl)difluoromethylphosphonic acid
CID 46878744
(2-benzyl-2H-indazol-5-yl)difluoromethylphosphonic acid
CID 46878745
Diethyl 1-(quinolin-6-yl)ethenylphosphonate
CID 23421663
[6-(Trifluoromethyl)quinolin-4-yl]phosphonic acid
CID 18921543
6-Trifluoromethyl-quinoline-3-phosphonic acid diethyl ester
CID 23206536
6-Trifluoromethyl-quinoline-4-phosphonic acid diethyl ester
CID 23206554
Butan-2-yloxy-[6-(trifluoromethyl)quinolin-3-yl]phosphinic acid
CID 88336257
Butan-2-yloxy-[6-(trifluoromethyl)quinolin-4-yl]phosphinic acid
CID 88336369
2-[6-(Trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate
CID 147359709
2-(Diethoxyphosphorylmethyl)cinnolin-2-ium;methyl 2,2,2-trifluoroacetate
CID 153614481
2-(Diethoxyphosphorylmethyl)cinnolin-2-ium;2,2,2-trifluoroacetate
CID 153614592
Ethoxy-[2-(2-methylcinnolin-2-ium-4-yl)ethyl]phosphinic acid;2,2,2-trifluoroacetate
CID 154679281

Frequently Asked Questions

What is the IUPAC name of methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid?
The IUPAC name of methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid (CID 164838815) is methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid.
What is the SMILES notation for methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid?
The canonical SMILES for methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid is COP(=O)(O)c1c[n+](C)nc2ccc(C(F)(F)F)cc12.
What is the InChIKey of methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid?
The InChIKey is UJRUEEBUPWMRKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10F3N2O3P/c1-16-6-10(20(17,18)19-2)8-5-7(11(12,13)14)3-4-9(8)15-16/h3-6H,1-2H3/p+1.
What are the key properties of methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid?
methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid has a molecular weight of 307.19 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid is sourced from PubChem (CID 164838815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).