methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate

C13H17N3O4 — CID 114404314

IUPACmethyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N2CCC(C)(C)C2)n1
InChIInChI=1S/C13H17N3O4/c1-13(2)6-7-15(8-13)11-10(16(18)19)5-4-9(14-11)12(17)20-3/h4-5H,6-8H2,1-3H3
InChIKeyRXKUEQQWCJNCDP-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.01
Rot. Bonds3

About methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate

methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate (PubChem CID 114404314) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
PubChem CID114404314
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N2CCC(C)(C)C2)n1
InChIInChI=1S/C13H17N3O4/c1-13(2)6-7-15(8-13)11-10(16(18)19)5-4-9(14-11)12(17)20-3/h4-5H,6-8H2,1-3H3
InChIKeyRXKUEQQWCJNCDP-UHFFFAOYSA-N
XLogP2.01
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.01
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-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 103356433
methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate
CID 114403379
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-(4,4-dimethylpiperidin-1-yl)-5-nitro-2-pyridinyl]hydrazine
CID 80918944
1-(6-methoxy-3-nitro-2-pyridinyl)-4-methylpiperidin-4-ol
CID 80703735
6-(3,3-dimethylpiperidin-1-yl)-N-ethyl-5-nitropyridin-2-amine
CID 80835304
methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate
CID 114403069
N,3-dimethyl-1-[6-(methylamino)-3-nitro-2-pyridinyl]pyrrolidine-3-carboxamide
CID 106322383
6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 114403402
1-[6-(ethylamino)-3-nitro-2-pyridinyl]-3-methylpyrrolidin-3-ol
CID 103358849
1-(6-methoxy-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine
CID 115323328

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate (CID 114404314) is methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(N2CCC(C)(C)C2)n1.
What is the InChIKey of methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate?
The InChIKey is RXKUEQQWCJNCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(2)6-7-15(8-13)11-10(16(18)19)5-4-9(14-11)12(17)20-3/h4-5H,6-8H2,1-3H3.
What are the key properties of methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate?
methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114404314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).