[6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium

C13H15F3N2O5 — CID 164753853

IUPAC[6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium
SMILESCCOC(=O)C(C(=O)OCC)c1ncc([NH2+][O-])cc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O5/c1-3-22-11(19)9(12(20)23-4-2)10-8(13(14,15)16)5-7(18-21)6-17-10/h5-6,9H,3-4,18H2,1-2H3
InChIKeyNOIKCGXRNSNLEG-UHFFFAOYSA-N
MW336.27 g/mol
LogP1.00
Rot. Bonds6

About [6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium

[6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium (PubChem CID 164753853) has the molecular formula C13H15F3N2O5 and a molecular weight of 336.27 g/mol. Its IUPAC name is [6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium.

Molecular Properties

Compound Name[6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium
PubChem CID164753853
Molecular FormulaC13H15F3N2O5
Molecular Weight336.27 g/mol
Exact Mass336.09
IUPAC Name[6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium
SMILESCCOC(=O)C(C(=O)OCC)c1ncc([NH2+][O-])cc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O5/c1-3-22-11(19)9(12(20)23-4-2)10-8(13(14,15)16)5-7(18-21)6-17-10/h5-6,9H,3-4,18H2,1-2H3
InChIKeyNOIKCGXRNSNLEG-UHFFFAOYSA-N
XLogP1.00
TPSA105.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate
CID 175629208
ethyl 3-amino-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 134673697
ethyl 2-[4-amino-2-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134670665
2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate
CID 167706434
ethyl (2R)-2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 124583640
ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
CID 171866757
diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate
CID 121265745
diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
ethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate
CID 133100322
ethyl 4-chloro-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134675027
diethyl 2-[6-(trifluoromethyl)pyridazin-3-yl]propanedioate
CID 104573473
ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 133084611

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium?
The IUPAC name of [6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium (CID 164753853) is [6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium.
What is the SMILES notation for [6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium?
The canonical SMILES for [6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium is CCOC(=O)C(C(=O)OCC)c1ncc([NH2+][O-])cc1C(F)(F)F.
What is the InChIKey of [6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium?
The InChIKey is NOIKCGXRNSNLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O5/c1-3-22-11(19)9(12(20)23-4-2)10-8(13(14,15)16)5-7(18-21)6-17-10/h5-6,9H,3-4,18H2,1-2H3.
What are the key properties of [6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium?
[6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium has a molecular weight of 336.27 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-oxidoazanium is sourced from PubChem (CID 164753853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).