6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid

C13H17N3O5 — CID 114403254

IUPAC6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid
SMILESCN1CCCC1CCOc1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-15-7-2-3-9(15)6-8-21-12-11(16(19)20)5-4-10(14-12)13(17)18/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyCYXBOJYCYYQIRD-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.55
Rot. Bonds6

About 6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid

6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid (PubChem CID 114403254) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid
PubChem CID114403254
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid
SMILESCN1CCCC1CCOc1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-15-7-2-3-9(15)6-8-21-12-11(16(19)20)5-4-10(14-12)13(17)18/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyCYXBOJYCYYQIRD-UHFFFAOYSA-N
XLogP1.55
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
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

6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid
CID 102739947
6-ethoxy-5-nitropyridine-2-carboxylic acid
CID 114403118
6-heptoxy-5-nitropyridine-2-carboxylic acid
CID 114403198
6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid
CID 114403164
6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 171358404
6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404059
5-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
CID 114403116
5-nitro-6-phenylmethoxypyridine-2-carboxylic acid
CID 22565263
methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
CID 114403240
(2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 68826905
6-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyridine-3-carboxylic acid
CID 61101138
6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404730

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid (CID 114403254) is 6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid is CN1CCCC1CCOc1nc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid?
The InChIKey is CYXBOJYCYYQIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-15-7-2-3-9(15)6-8-21-12-11(16(19)20)5-4-10(14-12)13(17)18/h4-5,9H,2-3,6-8H2,1H3,(H,17,18).
What are the key properties of 6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid?
6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114403254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).