7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol

C12H6F6N2O4 — CID 171983224

IUPAC7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol
SMILESO=[N+]([O-])c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)c2ncccc12
InChIInChI=1S/C12H6F6N2O4/c13-11(14,15)10(22,12(16,17)18)6-4-7(20(23)24)5-2-1-3-19-8(5)9(6)21/h1-4,21-22H
InChIKeyNMRFIJFWKXZJSM-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.16
Rot. Bonds2

About 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol

7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol (PubChem CID 171983224) has the molecular formula C12H6F6N2O4 and a molecular weight of 356.18 g/mol. Its IUPAC name is 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol.

Molecular Properties

Compound Name7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol
PubChem CID171983224
Molecular FormulaC12H6F6N2O4
Molecular Weight356.18 g/mol
Exact Mass356.02
IUPAC Name7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol
SMILESO=[N+]([O-])c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)c2ncccc12
InChIInChI=1S/C12H6F6N2O4/c13-11(14,15)10(22,12(16,17)18)6-4-7(20(23)24)5-2-1-3-19-8(5)9(6)21/h1-4,21-22H
InChIKeyNMRFIJFWKXZJSM-UHFFFAOYSA-N
XLogP3.16
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

7-bromo-5-nitroquinolin-8-ol
CID 14125599
5-(difluoromethyl)-7-nitroquinolin-8-ol
CID 171471368
2-(5,7-dinitroquinolin-8-yl)sulfanylethanol
CID 2827611
N-cyclohexyl-8-hydroxy-5-nitroquinoline-7-carboxamide
CID 171343179
dichloropalladium;5-nitro-1,10-phenanthroline
CID 5030888
3-(7-fluoro-5-nitroquinolin-8-yl)oxypropan-1-amine
CID 83166049
2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 166610434
2-(5-bromoquinolin-8-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 121303156
2-(8-aminoquinolin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11243823
2-[(7-fluoro-5-nitroquinolin-8-yl)-(2-hydroxyethyl)amino]ethanol
CID 83164503
1-cyclopropyl-2-(7-fluoro-5-nitroquinolin-8-yl)ethanol
CID 83165720
2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol
CID 83165539

Frequently Asked Questions

What is the IUPAC name of 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol?
The IUPAC name of 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol (CID 171983224) is 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol.
What is the SMILES notation for 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol?
The canonical SMILES for 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol is O=[N+]([O-])c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)c2ncccc12.
What is the InChIKey of 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol?
The InChIKey is NMRFIJFWKXZJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2O4/c13-11(14,15)10(22,12(16,17)18)6-4-7(20(23)24)5-2-1-3-19-8(5)9(6)21/h1-4,21-22H.
What are the key properties of 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol?
7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol has a molecular weight of 356.18 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol is sourced from PubChem (CID 171983224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).