methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate

C12H15N3O4S — CID 114404332

IUPACmethyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCS2)n1
InChIInChI=1S/C12H15N3O4S/c1-19-12(16)9-4-5-10(15(17)18)11(14-9)13-7-8-3-2-6-20-8/h4-5,8H,2-3,6-7H2,1H3,(H,13,14)
InChIKeyJLPBDTDERPDYFG-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.08
Rot. Bonds5

About methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate

methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate (PubChem CID 114404332) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate
PubChem CID114404332
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Namemethyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCS2)n1
InChIInChI=1S/C12H15N3O4S/c1-19-12(16)9-4-5-10(15(17)18)11(14-9)13-7-8-3-2-6-20-8/h4-5,8H,2-3,6-7H2,1H3,(H,13,14)
InChIKeyJLPBDTDERPDYFG-UHFFFAOYSA-N
XLogP2.08
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine
CID 80852430
1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine
CID 103080025
methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate
CID 114403697
methyl 6-(thiolan-2-ylmethylamino)pyrazine-2-carboxylate
CID 80585250
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
CID 114403662
methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate
CID 114403865
methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate
CID 114403615
methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404683
N,N-dimethyl-3-nitro-4-(thiolan-2-ylmethylamino)benzamide
CID 82992276
methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate
CID 126836093

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate (CID 114404332) is methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCS2)n1.
What is the InChIKey of methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate?
The InChIKey is JLPBDTDERPDYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-19-12(16)9-4-5-10(15(17)18)11(14-9)13-7-8-3-2-6-20-8/h4-5,8H,2-3,6-7H2,1H3,(H,13,14).
What are the key properties of methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate?
methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate has a molecular weight of 297.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate is sourced from PubChem (CID 114404332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).