(2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C14H12BrCl2NO4 — CID 511720

IUPAC(2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2cc(Br)nc3cc(Cl)c(Cl)cc23)C(O)C1O
InChIInChI=1S/C14H12BrCl2NO4/c15-11-2-6(14-13(21)12(20)10(4-19)22-14)5-1-7(16)8(17)3-9(5)18-11/h1-3,10,12-14,19-21H,4H2/t10-,12?,13?,14+/m1/s1
InChIKeyUSZSOZMLGLUAIH-OFVDZJKFSA-N
MW409.06 g/mol
LogP2.46
Rot. Bonds2

About (2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 511720) has the molecular formula C14H12BrCl2NO4 and a molecular weight of 409.06 g/mol. Its IUPAC name is (2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID511720
Molecular FormulaC14H12BrCl2NO4
Molecular Weight409.06 g/mol
Exact Mass406.93
IUPAC Name(2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2cc(Br)nc3cc(Cl)c(Cl)cc23)C(O)C1O
InChIInChI=1S/C14H12BrCl2NO4/c15-11-2-6(14-13(21)12(20)10(4-19)22-14)5-1-7(16)8(17)3-9(5)18-11/h1-3,10,12-14,19-21H,4H2/t10-,12?,13?,14+/m1/s1
InChIKeyUSZSOZMLGLUAIH-OFVDZJKFSA-N
XLogP2.46
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.06
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)tetrahydrofuran-3,4-diol
CID 11501237
2-Hydroxymethyl-5-(2,6,7-trichloro-quinolin-4-yl)-tetrahydro-furan-3,4-diol
CID 511719
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methyl-indol-3-yl)tetrahydrofuran-3,4-diol
CID 11537905
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol
CID 10937400
4-(r-d-Ribofuranosyl)-2,6,7-trichloroquinoline
CID 11111288
10-bromo-8-chloro-3,4-dihydro-1H-pyrano[4,3-b]quinolin-4-ol
CID 177938769
(2S,3R,4S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10916577
[(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 11036899
[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 11036900
2-(Hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol
CID 22211184
2-(2-Bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 22211185

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 511720) is (2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](c2cc(Br)nc3cc(Cl)c(Cl)cc23)C(O)C1O.
What is the InChIKey of (2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is USZSOZMLGLUAIH-OFVDZJKFSA-N. The full InChI is InChI=1S/C14H12BrCl2NO4/c15-11-2-6(14-13(21)12(20)10(4-19)22-14)5-1-7(16)8(17)3-9(5)18-11/h1-3,10,12-14,19-21H,4H2/t10-,12?,13?,14+/m1/s1.
What are the key properties of (2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 409.06 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 511720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).