methoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid

C13H15F3N2O5P+ — CID 164949115

IUPACmethoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid
SMILESCOP(=O)(O)Cc1c[n+](C)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13N2O3P.C2HF3O2/c1-13-7-9(8-17(14,15)16-2)10-5-3-4-6-11(10)12-13;3-2(4,5)1(6)7/h3-7H,8H2,1-2H3;(H,6,7)/p+1
InChIKeyCCXVFJOOXHPDMP-UHFFFAOYSA-O
MW367.24 g/mol
LogP2.02
Rot. Bonds3

About methoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid

methoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid (PubChem CID 164949115) has the molecular formula C13H15F3N2O5P+ and a molecular weight of 367.24 g/mol. Its IUPAC name is methoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid
PubChem CID164949115
Molecular FormulaC13H15F3N2O5P+
Molecular Weight367.24 g/mol
Exact Mass367.07
IUPAC Namemethoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid
SMILESCOP(=O)(O)Cc1c[n+](C)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13N2O3P.C2HF3O2/c1-13-7-9(8-17(14,15)16-2)10-5-3-4-6-11(10)12-13;3-2(4,5)1(6)7/h3-7H,8H2,1-2H3;(H,6,7)/p+1
InChIKeyCCXVFJOOXHPDMP-UHFFFAOYSA-O
XLogP2.02
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.02
H-Bond Donors ≤ 52
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

Methyl 4-cinnolin-2-ium-2-ylbutanoate;2,2,2-trifluoroacetate
CID 153614474
3-Cinnolin-2-ium-2-yl-2,2-dimethylpropanoic acid;methyl 2,2,2-trifluoroacetate
CID 153614477
2-(Diethoxyphosphorylmethyl)cinnolin-2-ium;methyl 2,2,2-trifluoroacetate
CID 153614481
4-Cinnolin-2-ium-2-ylbutanoic acid;methyl 2,2,2-trifluoroacetate
CID 153614510
3-Cinnolin-2-ium-2-ylpropan-1-ol;methyl 2,2,2-trifluoroacetate
CID 153614519
3-Cinnolin-2-ium-2-ylbutanoic acid;2,2,2-trifluoroacetate
CID 153614530
3-Cinnolin-2-ium-2-ylbutanoic acid;methyl 2,2,2-trifluoroacetate
CID 153614567
(3S)-4-cinnolin-2-ium-2-yl-3-hydroxybutanenitrile;2,2,2-trifluoroacetate
CID 153614576
2-(Diethoxyphosphorylmethyl)cinnolin-2-ium;2,2,2-trifluoroacetate
CID 153614592
3-(4-Cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate
CID 154673329
3-(2-Methylcinnolin-2-ium-4-yl)propanoic acid;2,2,2-trifluoroacetate
CID 154679227
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-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of methoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid (CID 164949115) is methoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for methoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid is COP(=O)(O)Cc1c[n+](C)nc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of methoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CCXVFJOOXHPDMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N2O3P.C2HF3O2/c1-13-7-9(8-17(14,15)16-2)10-5-3-4-6-11(10)12-13;3-2(4,5)1(6)7/h3-7H,8H2,1-2H3;(H,6,7)/p+1.
What are the key properties of methoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid?
methoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid has a molecular weight of 367.24 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[(2-methylcinnolin-2-ium-4-yl)methyl]phosphinic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164949115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).