6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid

C12H15N3O4 — CID 113417729

IUPAC6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
SMILESCCC1CCN(c2ncc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15N3O4/c1-2-8-3-4-14(7-8)11-10(15(18)19)5-9(6-13-11)12(16)17/h5-6,8H,2-4,7H2,1H3,(H,16,17)
InChIKeyARLMUNUUJMHOQW-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.92
Rot. Bonds4

About 6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid

6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid (PubChem CID 113417729) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
PubChem CID113417729
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
SMILESCCC1CCN(c2ncc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15N3O4/c1-2-8-3-4-14(7-8)11-10(15(18)19)5-9(6-13-11)12(16)17/h5-6,8H,2-4,7H2,1H3,(H,16,17)
InChIKeyARLMUNUUJMHOQW-UHFFFAOYSA-N
XLogP1.92
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-ethylpyrrolidin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470512
6-(3-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438369
6-(4-methoxypiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438441
6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81441699
6-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 80502820
5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine
CID 61421763
2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid
CID 103469997
6-(2-azabicyclo[2.2.1]heptan-2-yl)-5-nitropyridine-3-carboxylic acid
CID 81438713
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 104967597
5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 81442240
6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 168509177

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid (CID 113417729) is 6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid is CCC1CCN(c2ncc(C(=O)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid?
The InChIKey is ARLMUNUUJMHOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-2-8-3-4-14(7-8)11-10(15(18)19)5-9(6-13-11)12(16)17/h5-6,8H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid?
6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 113417729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).