methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate

C8H8N2O4S — CID 114404806

IUPACmethyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(SC)n1
InChIInChI=1S/C8H8N2O4S/c1-14-8(11)5-3-4-6(10(12)13)7(9-5)15-2/h3-4H,1-2H3
InChIKeyZIVNNOUFPFCGIR-UHFFFAOYSA-N
MW228.23 g/mol
LogP1.50
Rot. Bonds3

About methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate

methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate (PubChem CID 114404806) has the molecular formula C8H8N2O4S and a molecular weight of 228.23 g/mol. Its IUPAC name is methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
PubChem CID114404806
Molecular FormulaC8H8N2O4S
Molecular Weight228.23 g/mol
Exact Mass228.02
IUPAC Namemethyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(SC)n1
InChIInChI=1S/C8H8N2O4S/c1-14-8(11)5-3-4-6(10(12)13)7(9-5)15-2/h3-4H,1-2H3
InChIKeyZIVNNOUFPFCGIR-UHFFFAOYSA-N
XLogP1.50
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 51.50
H-Bond Donors ≤ 50
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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Related Compounds

methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate
CID 114404787
methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate
CID 114404763
methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191
methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
CID 114403240
methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate
CID 114403379
methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate
CID 114403235
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate
CID 114403697
methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate
CID 114404135
methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403711
methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404218

Frequently Asked Questions

What is the IUPAC name of methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate (CID 114404806) is methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(SC)n1.
What is the InChIKey of methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate?
The InChIKey is ZIVNNOUFPFCGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S/c1-14-8(11)5-3-4-6(10(12)13)7(9-5)15-2/h3-4H,1-2H3.
What are the key properties of methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate?
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate has a molecular weight of 228.23 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114404806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).