3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol

C12H12N2O4S — CID 79683275

IUPAC3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol
SMILESO=[N+]([O-])c1ccc(SCC(O)CO)c2ncccc12
InChIInChI=1S/C12H12N2O4S/c15-6-8(16)7-19-11-4-3-10(14(17)18)9-2-1-5-13-12(9)11/h1-5,8,15-16H,6-7H2
InChIKeyDVQVCVXQLZZOOP-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.59
Rot. Bonds5

About 3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol

3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol (PubChem CID 79683275) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol
PubChem CID79683275
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol
SMILESO=[N+]([O-])c1ccc(SCC(O)CO)c2ncccc12
InChIInChI=1S/C12H12N2O4S/c15-6-8(16)7-19-11-4-3-10(14(17)18)9-2-1-5-13-12(9)11/h1-5,8,15-16H,6-7H2
InChIKeyDVQVCVXQLZZOOP-UHFFFAOYSA-N
XLogP1.59
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
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-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol
CID 65314483
3-(8-nitroquinolin-5-yl)oxypropane-1,2-diol
CID 116525665
8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline
CID 133428141
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol
CID 86268277
1-(5-nitroquinolin-8-yl)-3-sulfanylpropane-1,2-diol
CID 170820854
8-cyclohexylsulfanyl-5-nitroquinoline
CID 154835587
(1S)-2-(5-nitroquinolin-8-yl)oxy-1-phenylethanol
CID 97243367
ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline
CID 144616660
5-nitroquinoline-8-carboxylic acid
CID 15405331
5-methylsulfanyl-8-nitroquinoline
CID 75480915
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 79815553

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol (CID 79683275) is 3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol is O=[N+]([O-])c1ccc(SCC(O)CO)c2ncccc12.
What is the InChIKey of 3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol?
The InChIKey is DVQVCVXQLZZOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c15-6-8(16)7-19-11-4-3-10(14(17)18)9-2-1-5-13-12(9)11/h1-5,8,15-16H,6-7H2.
What are the key properties of 3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol?
3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol has a molecular weight of 280.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 79683275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).