6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid

C11H12N2O4S — CID 114404840

IUPAC6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(SC2CCCC2)n1
InChIInChI=1S/C11H12N2O4S/c14-11(15)8-5-6-9(13(16)17)10(12-8)18-7-3-1-2-4-7/h5-7H,1-4H2,(H,14,15)
InChIKeyCOEOOXDZWGPDJT-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.72
Rot. Bonds4

About 6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid

6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid (PubChem CID 114404840) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid
PubChem CID114404840
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(SC2CCCC2)n1
InChIInChI=1S/C11H12N2O4S/c14-11(15)8-5-6-9(13(16)17)10(12-8)18-7-3-1-2-4-7/h5-7H,1-4H2,(H,14,15)
InChIKeyCOEOOXDZWGPDJT-UHFFFAOYSA-N
XLogP2.72
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.72
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-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid
CID 107747311
5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 114403402
4-cyclopentylsulfanyl-3-nitrobenzoic acid
CID 5305268
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 104967595
6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid
CID 114404746
6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404730
5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyridine-2-carboxylic acid
CID 106921062
6-(difluoromethyl)-5-nitropyridine-2-carboxylic acid
CID 118809026
1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
CID 104613942
6-[(2,3-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403458
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid
CID 114404310

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid (CID 114404840) is 6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c(SC2CCCC2)n1.
What is the InChIKey of 6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid?
The InChIKey is COEOOXDZWGPDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-11(15)8-5-6-9(13(16)17)10(12-8)18-7-3-1-2-4-7/h5-7H,1-4H2,(H,14,15).
What are the key properties of 6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid?
6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid has a molecular weight of 268.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114404840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).