1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid

C12H18NO5P — CID 142082166

IUPAC1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid
SMILESCc1ncc(C(C)P(=O)(O)O)c2c1OC(C)(C)OC2
InChIInChI=1S/C12H18NO5P/c1-7-11-10(6-17-12(3,4)18-11)9(5-13-7)8(2)19(14,15)16/h5,8H,6H2,1-4H3,(H2,14,15,16)
InChIKeyKIEHVXKJYMJDFG-UHFFFAOYSA-N
MW287.25 g/mol
LogP2.27
Rot. Bonds2

About 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid

1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid (PubChem CID 142082166) has the molecular formula C12H18NO5P and a molecular weight of 287.25 g/mol. Its IUPAC name is 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid.

Molecular Properties

Compound Name1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid
PubChem CID142082166
Molecular FormulaC12H18NO5P
Molecular Weight287.25 g/mol
Exact Mass287.09
IUPAC Name1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid
SMILESCc1ncc(C(C)P(=O)(O)O)c2c1OC(C)(C)OC2
InChIInChI=1S/C12H18NO5P/c1-7-11-10(6-17-12(3,4)18-11)9(5-13-7)8(2)19(14,15)16/h5,8H,6H2,1-4H3,(H2,14,15,16)
InChIKeyKIEHVXKJYMJDFG-UHFFFAOYSA-N
XLogP2.27
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid
CID 91092545
1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol
CID 14656751
(S)-(4-chlorophenyl)-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol
CID 11758998
4-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol
CID 164886618
ethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate
CID 23271713
methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 67294267
5-(hydroxymethyl)-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-6-carbohydrazide
CID 134158538
methyl 5-formyl-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 58360280
5-[(4-fluorophenyl)-hydroxymethyl]-N-hydroxy-N,2,2-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxamide
CID 53327252
(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile
CID 160586477
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate
CID 10323140
ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile
CID 142107183

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid?
The IUPAC name of 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid (CID 142082166) is 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid.
What is the SMILES notation for 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid?
The canonical SMILES for 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid is Cc1ncc(C(C)P(=O)(O)O)c2c1OC(C)(C)OC2.
What is the InChIKey of 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid?
The InChIKey is KIEHVXKJYMJDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO5P/c1-7-11-10(6-17-12(3,4)18-11)9(5-13-7)8(2)19(14,15)16/h5,8H,6H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid?
1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid has a molecular weight of 287.25 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid is sourced from PubChem (CID 142082166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).