(2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid

C14H20N2O3P+ — CID 154679235

IUPAC(2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid
SMILESCC(C)OP(=O)(O)c1c[n+](C(C)C)nc2ccccc12
InChIInChI=1S/C14H19N2O3P/c1-10(2)16-9-14(20(17,18)19-11(3)4)12-7-5-6-8-13(12)15-16/h5-11H,1-4H3/p+1
InChIKeyILEBQJJYLCDRQP-UHFFFAOYSA-O
MW295.30 g/mol
LogP2.34
Rot. Bonds4

About (2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid

(2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid (PubChem CID 154679235) has the molecular formula C14H20N2O3P+ and a molecular weight of 295.30 g/mol. Its IUPAC name is (2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name(2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid
PubChem CID154679235
Molecular FormulaC14H20N2O3P+
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid
SMILESCC(C)OP(=O)(O)c1c[n+](C(C)C)nc2ccccc12
InChIInChI=1S/C14H19N2O3P/c1-10(2)16-9-14(20(17,18)19-11(3)4)12-7-5-6-8-13(12)15-16/h5-11H,1-4H3/p+1
InChIKeyILEBQJJYLCDRQP-UHFFFAOYSA-O
XLogP2.34
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.34
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

Diethyl 2-phosphono-3-(4-quinoline)acrylonitrile
CID 5467938
Diethyl 1-(quinolin-3-yl)ethenyl-phosphonate
CID 23421662
Diethyl 1-(quinolin-6-yl)ethenylphosphonate
CID 23421663
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-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

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid?
The IUPAC name of (2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid (CID 154679235) is (2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid.
What is the SMILES notation for (2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid?
The canonical SMILES for (2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid is CC(C)OP(=O)(O)c1c[n+](C(C)C)nc2ccccc12.
What is the InChIKey of (2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid?
The InChIKey is ILEBQJJYLCDRQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N2O3P/c1-10(2)16-9-14(20(17,18)19-11(3)4)12-7-5-6-8-13(12)15-16/h5-11H,1-4H3/p+1.
What are the key properties of (2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid?
(2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid has a molecular weight of 295.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylcinnolin-2-ium-4-yl)-propan-2-yloxyphosphinic acid is sourced from PubChem (CID 154679235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).