3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium

C10H6N4O6S2 — CID 20587299

IUPAC3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc(SSc2cc([N+](=O)[O-])c[n+]([O-])c2)c[n+]([O-])c1
InChIInChI=1S/C10H6N4O6S2/c15-11-3-7(13(17)18)1-9(5-11)21-22-10-2-8(14(19)20)4-12(16)6-10/h1-6H
InChIKeyQDKNGVILGLKTNY-UHFFFAOYSA-N
MW342.31 g/mol
LogP1.57
Rot. Bonds5

About 3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium

3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium (PubChem CID 20587299) has the molecular formula C10H6N4O6S2 and a molecular weight of 342.31 g/mol. Its IUPAC name is 3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium
PubChem CID20587299
Molecular FormulaC10H6N4O6S2
Molecular Weight342.31 g/mol
Exact Mass341.97
IUPAC Name3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc(SSc2cc([N+](=O)[O-])c[n+]([O-])c2)c[n+]([O-])c1
InChIInChI=1S/C10H6N4O6S2/c15-11-3-7(13(17)18)1-9(5-11)21-22-10-2-8(14(19)20)4-12(16)6-10/h1-6H
InChIKeyQDKNGVILGLKTNY-UHFFFAOYSA-N
XLogP1.57
TPSA140.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-nitro-1-oxidopyridin-1-ium-3-carbonitrile
CID 119097592
formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
CID 158646352
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
2,6-difluoro-4-nitro-1-oxidopyridin-1-ium
CID 102148866
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-nitro-4-(propan-2-yldisulfanyl)benzene
CID 25001881
S-(3-nitrophenyl) methanethioate
CID 91545239
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
1-(disulfanylsulfonyl)-4-nitrobenzene
CID 175845674
4-nitro-2-(phenyldisulfanyl)pyridine
CID 175571039
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium?
The IUPAC name of 3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium (CID 20587299) is 3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium is O=[N+]([O-])c1cc(SSc2cc([N+](=O)[O-])c[n+]([O-])c2)c[n+]([O-])c1.
What is the InChIKey of 3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium?
The InChIKey is QDKNGVILGLKTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O6S2/c15-11-3-7(13(17)18)1-9(5-11)21-22-10-2-8(14(19)20)4-12(16)6-10/h1-6H.
What are the key properties of 3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium?
3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium has a molecular weight of 342.31 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 20587299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).