4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol

C9H9NO4S2 — CID 118563832

IUPAC4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(O)c(O)cc1C1SCCS1
InChIInChI=1S/C9H9NO4S2/c11-7-3-5(9-15-1-2-16-9)6(10(13)14)4-8(7)12/h3-4,9,11-12H,1-2H2
InChIKeyXFENDZFXTAOCGH-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.48
Rot. Bonds2

About 4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol

4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol (PubChem CID 118563832) has the molecular formula C9H9NO4S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol
PubChem CID118563832
Molecular FormulaC9H9NO4S2
Molecular Weight259.31 g/mol
Exact Mass259.00
IUPAC Name4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(O)c(O)cc1C1SCCS1
InChIInChI=1S/C9H9NO4S2/c11-7-3-5(9-15-1-2-16-9)6(10(13)14)4-8(7)12/h3-4,9,11-12H,1-2H2
InChIKeyXFENDZFXTAOCGH-UHFFFAOYSA-N
XLogP2.48
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

10-hydroxy-5-nitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-4-ol
CID 142081754
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol
CID 121371654
3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol
CID 130054168
2,3,4-trifluoro-5-nitrophenol
CID 131582853
CID 158436799
CID 158436799
4,5-dinitrobenzene-1,2,3-triol
CID 19107665
4-(1,3,2-dithiarsolan-2-yl)-2-nitrophenol
CID 171348259
CID 159716735
CID 159716735
(2-hydroxy-6-nitrophenyl)mercury;hydrate
CID 21455177
CID 175833655
CID 175833655
1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one
CID 118152186

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol (CID 118563832) is 4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol is O=[N+]([O-])c1cc(O)c(O)cc1C1SCCS1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol?
The InChIKey is XFENDZFXTAOCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S2/c11-7-3-5(9-15-1-2-16-9)6(10(13)14)4-8(7)12/h3-4,9,11-12H,1-2H2.
What are the key properties of 4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol?
4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol has a molecular weight of 259.31 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-5-nitrobenzene-1,2-diol is sourced from PubChem (CID 118563832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).