ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate

C13H17N3O4 — CID 115539350

IUPACethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C13H17N3O4/c1-2-20-13(17)11-5-3-4-8-15(11)12-7-6-10(9-14-12)16(18)19/h6-7,9,11H,2-5,8H2,1H3
InChIKeyKQMAPUIMODVKSB-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.91
Rot. Bonds4

About ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate

ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate (PubChem CID 115539350) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate
PubChem CID115539350
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nameethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C13H17N3O4/c1-2-20-13(17)11-5-3-4-8-15(11)12-7-6-10(9-14-12)16(18)19/h6-7,9,11H,2-5,8H2,1H3
InChIKeyKQMAPUIMODVKSB-UHFFFAOYSA-N
XLogP1.91
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
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 ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate (CID 115539350) is ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate?
The InChIKey is KQMAPUIMODVKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-20-13(17)11-5-3-4-8-15(11)12-7-6-10(9-14-12)16(18)19/h6-7,9,11H,2-5,8H2,1H3.
What are the key properties of ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate?
ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate is sourced from PubChem (CID 115539350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).