6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid

C13H17N3O4 — CID 104967597

IUPAC6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid
SMILESC[C@@H]1CCC[C@H](C)N1c1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-8-4-3-5-9(2)15(8)12-11(16(19)20)6-10(7-14-12)13(17)18/h6-9H,3-5H2,1-2H3,(H,17,18)/t8-,9+
InChIKeyNSNZUTPWGZTITL-DTORHVGOSA-N
MW279.30 g/mol
LogP2.46
Rot. Bonds3

About 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid

6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid (PubChem CID 104967597) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid
PubChem CID104967597
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid
SMILESC[C@@H]1CCC[C@H](C)N1c1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-8-4-3-5-9(2)15(8)12-11(16(19)20)6-10(7-14-12)13(17)18/h6-9H,3-5H2,1-2H3,(H,17,18)/t8-,9+
InChIKeyNSNZUTPWGZTITL-DTORHVGOSA-N
XLogP2.46
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.46
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-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
6-(3-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438369
5-amino-6-(2,6-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 81439379
6-(4-methoxypiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438441
6-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 80502820
6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 81438512
6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81441699
6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 113417729
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 104967595
6-(2-azabicyclo[2.2.1]heptan-2-yl)-5-nitropyridine-3-carboxylic acid
CID 81438713
5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 81442240
N'-hydroxy-6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboximidamide
CID 103470225

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid (CID 104967597) is 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid is C[C@@H]1CCC[C@H](C)N1c1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid?
The InChIKey is NSNZUTPWGZTITL-DTORHVGOSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-4-3-5-9(2)15(8)12-11(16(19)20)6-10(7-14-12)13(17)18/h6-9H,3-5H2,1-2H3,(H,17,18)/t8-,9+.
What are the key properties of 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid?
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 104967597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).