methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate

C10H12N2O5S — CID 114404787

IUPACmethyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate
SMILESCOCCSc1nc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5S/c1-16-5-6-18-9-8(12(14)15)4-3-7(11-9)10(13)17-2/h3-4H,5-6H2,1-2H3
InChIKeyYEUXXHOLTLTLLK-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.51
Rot. Bonds6

About methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate

methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate (PubChem CID 114404787) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate
PubChem CID114404787
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Namemethyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate
SMILESCOCCSc1nc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5S/c1-16-5-6-18-9-8(12(14)15)4-3-7(11-9)10(13)17-2/h3-4H,5-6H2,1-2H3
InChIKeyYEUXXHOLTLTLLK-UHFFFAOYSA-N
XLogP1.51
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
CID 114403240
methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate
CID 114404763
methyl 6-(4-methoxybutan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404216
2-(2-methoxyethylsulfanyl)-3-nitropyridine
CID 133275081
methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191
methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate
CID 142411399
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975
methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
CID 114403662
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate
CID 114404135
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate (CID 114404787) is methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate is COCCSc1nc(C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate?
The InChIKey is YEUXXHOLTLTLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-16-5-6-18-9-8(12(14)15)4-3-7(11-9)10(13)17-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate?
methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate has a molecular weight of 272.28 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114404787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).