6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid

C11H14N2O4S — CID 107747311

IUPAC6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid
SMILESCC(C)C(C)Sc1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-6(2)7(3)18-10-9(13(16)17)5-4-8(12-10)11(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyRKJBURNEQIDDAF-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.82
Rot. Bonds5

About 6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid

6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid (PubChem CID 107747311) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid
PubChem CID107747311
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid
SMILESCC(C)C(C)Sc1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-6(2)7(3)18-10-9(13(16)17)5-4-8(12-10)11(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyRKJBURNEQIDDAF-UHFFFAOYSA-N
XLogP2.82
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine
CID 107751113
6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid
CID 114404746
6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid
CID 114404840
3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 107770921
6-(difluoromethyl)-5-nitropyridine-2-carboxylic acid
CID 118809026
6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 106345803
5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyridine-2-carboxylic acid
CID 106921062
6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404286
3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol
CID 107772864
2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115715221
6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid
CID 114403164
6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
CID 114404154

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid (CID 107747311) is 6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid is CC(C)C(C)Sc1nc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid?
The InChIKey is RKJBURNEQIDDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-6(2)7(3)18-10-9(13(16)17)5-4-8(12-10)11(14)15/h4-7H,1-3H3,(H,14,15).
What are the key properties of 6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid?
6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 107747311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).