[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium

C15H11FN3O4Tl — CID 163685778

IUPAC[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium
SMILESO=[N+]([O-])c1ccc2c(c1)c(-c1ccc(F)c(OCCO)c1)nn2[Tl]
InChIInChI=1S/C15H11FN3O4.Tl/c16-12-3-1-9(7-14(12)23-6-5-20)15-11-8-10(19(21)22)2-4-13(11)17-18-15;/h1-4,7-8,20H,5-6H2;/q-1;+1
InChIKeyJOSZIURKHLSYPG-UHFFFAOYSA-N
MW520.65 g/mol
LogP2.05
Rot. Bonds5

About [3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium

[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium (PubChem CID 163685778) has the molecular formula C15H11FN3O4Tl and a molecular weight of 520.65 g/mol. Its IUPAC name is [3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium.

Molecular Properties

Compound Name[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium
PubChem CID163685778
Molecular FormulaC15H11FN3O4Tl
Molecular Weight520.65 g/mol
Exact Mass521.05
IUPAC Name[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium
SMILESO=[N+]([O-])c1ccc2c(c1)c(-c1ccc(F)c(OCCO)c1)nn2[Tl]
InChIInChI=1S/C15H11FN3O4.Tl/c16-12-3-1-9(7-14(12)23-6-5-20)15-11-8-10(19(21)22)2-4-13(11)17-18-15;/h1-4,7-8,20H,5-6H2;/q-1;+1
InChIKeyJOSZIURKHLSYPG-UHFFFAOYSA-N
XLogP2.05
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-hydroxyethoxy)-4-nitrophenoxy]ethanol
CID 593462
2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one
CID 161004671
2-(2-fluoro-5-nitrophenoxy)ethyl carbamate
CID 175384908
3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole
CID 22479987
2-but-3-ynoxy-1-fluoro-4-nitrobenzene
CID 171423322
2-[2-[ethyl(hydroxy)amino]-5-nitrophenoxy]ethanol
CID 91369281
2-(2-fluoro-5-nitrophenoxy)ethoxy-iodophosphane
CID 144877429
2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol
CID 163276963
5-nitro-3-phenylindazol-1-amine
CID 134910169
trimethyl-[2-[(5-nitro-3-pyridin-4-ylindazol-1-yl)methoxy]ethyl]silane
CID 68672964
[2-(2-fluoroethoxy)-5-nitrophenyl]methanol
CID 80695743
2-fluoro-7-nitronaphthalen-1-ol
CID 169489335

Frequently Asked Questions

What is the IUPAC name of [3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium?
The IUPAC name of [3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium (CID 163685778) is [3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium.
What is the SMILES notation for [3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium?
The canonical SMILES for [3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium is O=[N+]([O-])c1ccc2c(c1)c(-c1ccc(F)c(OCCO)c1)nn2[Tl].
What is the InChIKey of [3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium?
The InChIKey is JOSZIURKHLSYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN3O4.Tl/c16-12-3-1-9(7-14(12)23-6-5-20)15-11-8-10(19(21)22)2-4-13(11)17-18-15;/h1-4,7-8,20H,5-6H2;/q-1;+1.
What are the key properties of [3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium?
[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium has a molecular weight of 520.65 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium is sourced from PubChem (CID 163685778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).