5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid

C16H11N5O6S3 — CID 160995517

IUPAC5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc[nH]c1=S.O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cn2)nc1
InChIInChI=1S/C10H6N4O4S2.C6H5NO2S/c15-13(16)7-1-3-9(11-5-7)19-20-10-4-2-8(6-12-10)14(17)18;8-6(9)4-2-1-3-7-5(4)10/h1-6H;1-3H,(H,7,10)(H,8,9)
InChIKeyTVEQYQXVHGGMKY-UHFFFAOYSA-N
MW465.49 g/mol
LogP4.53
Rot. Bonds6

About 5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid

5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid (PubChem CID 160995517) has the molecular formula C16H11N5O6S3 and a molecular weight of 465.49 g/mol. Its IUPAC name is 5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid
PubChem CID160995517
Molecular FormulaC16H11N5O6S3
Molecular Weight465.49 g/mol
Exact Mass464.99
IUPAC Name5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc[nH]c1=S.O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cn2)nc1
InChIInChI=1S/C10H6N4O4S2.C6H5NO2S/c15-13(16)7-1-3-9(11-5-7)19-20-10-4-2-8(6-12-10)14(17)18;8-6(9)4-2-1-3-7-5(4)10/h1-6H;1-3H,(H,7,10)(H,8,9)
InChIKeyTVEQYQXVHGGMKY-UHFFFAOYSA-N
XLogP4.53
TPSA165.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid
CID 22382883
2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
N-(2-benzoylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 2949758
(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
CID 126748954
ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
CID 145294913
CID 145294913
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanamide
CID 88563057
2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine
CID 118938615
2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid
CID 69066953
chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate
CID 135304033
[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate
CID 145294986

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid (CID 160995517) is 5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid is O=C(O)c1ccc[nH]c1=S.O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cn2)nc1.
What is the InChIKey of 5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The InChIKey is TVEQYQXVHGGMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O4S2.C6H5NO2S/c15-13(16)7-1-3-9(11-5-7)19-20-10-4-2-8(6-12-10)14(17)18;8-6(9)4-2-1-3-7-5(4)10/h1-6H;1-3H,(H,7,10)(H,8,9).
What are the key properties of 5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid?
5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid has a molecular weight of 465.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 160995517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).