1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid

C13H15N3O6 — CID 38896392

IUPAC1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)CC1
InChIInChI=1S/C13H15N3O6/c17-11-2-1-10(16(21)22)7-15(11)8-12(18)14-5-3-9(4-6-14)13(19)20/h1-2,7,9H,3-6,8H2,(H,19,20)
InChIKeyGMLDYIXOLXIKHM-UHFFFAOYSA-N
MW309.28 g/mol
LogP0.08
Rot. Bonds4

About 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid

1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid (PubChem CID 38896392) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid
PubChem CID38896392
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)CC1
InChIInChI=1S/C13H15N3O6/c17-11-2-1-10(16(21)22)7-15(11)8-12(18)14-5-3-9(4-6-14)13(19)20/h1-2,7,9H,3-6,8H2,(H,19,20)
InChIKeyGMLDYIXOLXIKHM-UHFFFAOYSA-N
XLogP0.08
TPSA122.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.08
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid (CID 38896392) is 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)CC1.
What is the InChIKey of 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid?
The InChIKey is GMLDYIXOLXIKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c17-11-2-1-10(16(21)22)7-15(11)8-12(18)14-5-3-9(4-6-14)13(19)20/h1-2,7,9H,3-6,8H2,(H,19,20).
What are the key properties of 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid?
1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid has a molecular weight of 309.28 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 38896392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).