4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid

C6H4N2O4S — CID 173024425

IUPAC4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c([N+](=O)[O-])cc[nH]c1=S
InChIInChI=1S/C6H4N2O4S/c9-6(10)4-3(8(11)12)1-2-7-5(4)13/h1-2H,(H,7,13)(H,9,10)
InChIKeyFEAIXBFQTVMCNA-UHFFFAOYSA-N
MW200.18 g/mol
LogP1.35
Rot. Bonds2

About 4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid

4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid (PubChem CID 173024425) has the molecular formula C6H4N2O4S and a molecular weight of 200.18 g/mol. Its IUPAC name is 4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid
PubChem CID173024425
Molecular FormulaC6H4N2O4S
Molecular Weight200.18 g/mol
Exact Mass199.99
IUPAC Name4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c([N+](=O)[O-])cc[nH]c1=S
InChIInChI=1S/C6H4N2O4S/c9-6(10)4-3(8(11)12)1-2-7-5(4)13/h1-2H,(H,7,13)(H,9,10)
InChIKeyFEAIXBFQTVMCNA-UHFFFAOYSA-N
XLogP1.35
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
CID 70569621
CID 70569621
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CID 603758
2-chloro-6-nitrobenzoic acid
CID 170923318
2-amino-3-hydroxy-6-nitrobenzoic acid
CID 138958646
2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
2,4,6-trinitrobenzoic acid
CID 8518
2,6-dihydroxy-3-nitrobenzoic acid
CID 11171618
5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 123135456
5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione
CID 18707701

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid (CID 173024425) is 4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid is O=C(O)c1c([N+](=O)[O-])cc[nH]c1=S.
What is the InChIKey of 4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The InChIKey is FEAIXBFQTVMCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4S/c9-6(10)4-3(8(11)12)1-2-7-5(4)13/h1-2H,(H,7,13)(H,9,10).
What are the key properties of 4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid has a molecular weight of 200.18 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 173024425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).