6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid

C12H9N3O4S — CID 81132972

IUPAC6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(Sc2ccc(C(=O)O)cn2)n1
InChIInChI=1S/C12H9N3O4S/c1-7-2-4-9(15(18)19)11(14-7)20-10-5-3-8(6-13-10)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyUHZDSLDVOXIFFX-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.54
Rot. Bonds4

About 6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid

6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 81132972) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID81132972
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(Sc2ccc(C(=O)O)cn2)n1
InChIInChI=1S/C12H9N3O4S/c1-7-2-4-9(15(18)19)11(14-7)20-10-5-3-8(6-13-10)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyUHZDSLDVOXIFFX-UHFFFAOYSA-N
XLogP2.54
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (CID 81132972) is 6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is Cc1ccc([N+](=O)[O-])c(Sc2ccc(C(=O)O)cn2)n1.
What is the InChIKey of 6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is UHZDSLDVOXIFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c1-7-2-4-9(15(18)19)11(14-7)20-10-5-3-8(6-13-10)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 291.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 81132972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).