methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate

C11H10F3N2O3P — CID 164838842

IUPACmethoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate
SMILESCOP(=O)([O-])c1c[n+](C)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C11H10F3N2O3P/c1-16-6-10(20(17,18)19-2)8-4-3-7(11(12,13)14)5-9(8)15-16/h3-6H,1-2H3
InChIKeyCURNHOUMEPPKFM-UHFFFAOYSA-N
MW306.18 g/mol
LogP0.90
Rot. Bonds2

About methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate

methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate (PubChem CID 164838842) has the molecular formula C11H10F3N2O3P and a molecular weight of 306.18 g/mol. Its IUPAC name is methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate.

Molecular Properties

Compound Namemethoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate
PubChem CID164838842
Molecular FormulaC11H10F3N2O3P
Molecular Weight306.18 g/mol
Exact Mass306.04
IUPAC Namemethoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate
SMILESCOP(=O)([O-])c1c[n+](C)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C11H10F3N2O3P/c1-16-6-10(20(17,18)19-2)8-4-3-7(11(12,13)14)5-9(8)15-16/h3-6H,1-2H3
InChIKeyCURNHOUMEPPKFM-UHFFFAOYSA-N
XLogP0.90
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,4-Dimethylcinnolin-1-ium iodide
CID 36195
1-Methylcinnolin-1-iumiodide
CID 20087544
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
[Ethoxy-[2-(2-methylcinnolin-2-ium-4-yl)ethyl]phosphoryl] 2,2,2-trifluoroacetate
CID 155059447
2-[7-(Trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate
CID 162778781
2-Cinnolin-2-ium-2-ylethyl(ethoxy)phosphinic acid;2,2,2-trifluoroacetate
CID 163533426
Methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate
CID 164838814
(2-Methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate
CID 164838816
(4-Fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate
CID 164838838
Methoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid
CID 164949115

Frequently Asked Questions

What is the IUPAC name of methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate?
The IUPAC name of methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate (CID 164838842) is methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate.
What is the SMILES notation for methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate?
The canonical SMILES for methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate is COP(=O)([O-])c1c[n+](C)nc2cc(C(F)(F)F)ccc12.
What is the InChIKey of methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate?
The InChIKey is CURNHOUMEPPKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N2O3P/c1-16-6-10(20(17,18)19-2)8-4-3-7(11(12,13)14)5-9(8)15-16/h3-6H,1-2H3.
What are the key properties of methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate?
methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate has a molecular weight of 306.18 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate is sourced from PubChem (CID 164838842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).