6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid

C12H15N3O4 — CID 81437895

IUPAC6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
SMILESCC1CCCCN1c1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-8-4-2-3-5-14(8)11-10(15(18)19)6-9(7-13-11)12(16)17/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyIFCYEHUXJYQXHD-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.07
Rot. Bonds3

About 6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid

6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid (PubChem CID 81437895) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
PubChem CID81437895
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
SMILESCC1CCCCN1c1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-8-4-2-3-5-14(8)11-10(15(18)19)6-9(7-13-11)12(16)17/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyIFCYEHUXJYQXHD-UHFFFAOYSA-N
XLogP2.07
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid (CID 81437895) is 6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid is CC1CCCCN1c1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid?
The InChIKey is IFCYEHUXJYQXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-8-4-2-3-5-14(8)11-10(15(18)19)6-9(7-13-11)12(16)17/h6-8H,2-5H2,1H3,(H,16,17).
What are the key properties of 6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid?
6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81437895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).