methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate

C12H16N4O4 — CID 114403379

IUPACmethyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N2CCN(C)CC2)n1
InChIInChI=1S/C12H16N4O4/c1-14-5-7-15(8-6-14)11-10(16(18)19)4-3-9(13-11)12(17)20-2/h3-4H,5-8H2,1-2H3
InChIKeyNXTRYXQUOHONIR-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.53
Rot. Bonds3

About methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate

methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate (PubChem CID 114403379) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate
PubChem CID114403379
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Namemethyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N2CCN(C)CC2)n1
InChIInChI=1S/C12H16N4O4/c1-14-5-7-15(8-6-14)11-10(16(18)19)4-3-9(13-11)12(17)20-2/h3-4H,5-8H2,1-2H3
InChIKeyNXTRYXQUOHONIR-UHFFFAOYSA-N
XLogP0.53
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.53
H-Bond Donors ≤ 50
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

methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 114404314
methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 103356433
methyl 6-(3-methoxypyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 103534307
methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 114403552
6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 114403402
methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate
CID 114403069
[6-(4-methyl-1,4-diazepan-1-yl)-5-nitro-2-pyridinyl]hydrazine
CID 80931680
6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404163
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 102889214
6-[4-(1-hydroxyethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 106836186
6-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 80502820

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate (CID 114403379) is methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(N2CCN(C)CC2)n1.
What is the InChIKey of methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate?
The InChIKey is NXTRYXQUOHONIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-14-5-7-15(8-6-14)11-10(16(18)19)4-3-9(13-11)12(17)20-2/h3-4H,5-8H2,1-2H3.
What are the key properties of methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate?
methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).