3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid

C13H17N3O4 — CID 63136353

IUPAC3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ccc([N+](=O)[O-])nc2)C1
InChIInChI=1S/C13H17N3O4/c1-2-13(12(17)18)6-3-7-15(9-13)10-4-5-11(14-8-10)16(19)20/h4-5,8H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyHMLWUJWVROZKAX-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.07
Rot. Bonds4

About 3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid

3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid (PubChem CID 63136353) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid
PubChem CID63136353
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ccc([N+](=O)[O-])nc2)C1
InChIInChI=1S/C13H17N3O4/c1-2-13(12(17)18)6-3-7-15(9-13)10-4-5-11(14-8-10)16(19)20/h4-5,8H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyHMLWUJWVROZKAX-UHFFFAOYSA-N
XLogP2.07
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
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 3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid (CID 63136353) is 3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2ccc([N+](=O)[O-])nc2)C1.
What is the InChIKey of 3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid?
The InChIKey is HMLWUJWVROZKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-13(12(17)18)6-3-7-15(9-13)10-4-5-11(14-8-10)16(19)20/h4-5,8H,2-3,6-7,9H2,1H3,(H,17,18).
What are the key properties of 3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid?
3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63136353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).