2-(3-ethoxypiperidin-1-yl)-3-nitropyridine

C12H17N3O3 — CID 133274264

IUPAC2-(3-ethoxypiperidin-1-yl)-3-nitropyridine
SMILESCCOC1CCCN(c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H17N3O3/c1-2-18-10-5-4-8-14(9-10)12-11(15(16)17)6-3-7-13-12/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKeySMDINUWRFDPERL-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.00
Rot. Bonds4

About 2-(3-ethoxypiperidin-1-yl)-3-nitropyridine

2-(3-ethoxypiperidin-1-yl)-3-nitropyridine (PubChem CID 133274264) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(3-ethoxypiperidin-1-yl)-3-nitropyridine.

Molecular Properties

Compound Name2-(3-ethoxypiperidin-1-yl)-3-nitropyridine
PubChem CID133274264
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-(3-ethoxypiperidin-1-yl)-3-nitropyridine
SMILESCCOC1CCCN(c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H17N3O3/c1-2-18-10-5-4-8-14(9-10)12-11(15(16)17)6-3-7-13-12/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKeySMDINUWRFDPERL-UHFFFAOYSA-N
XLogP2.00
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
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

2-[2-(3-ethoxypiperidin-1-yl)-3-pyridinyl]ethanamine
CID 114057439
2-[1-(3-nitro-2-pyridinyl)piperidin-3-yl]ethanol
CID 55064569
6-(3-ethoxypiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 80806123
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
1-(3-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
CID 133363140
3-ethoxy-1-(4-nitrophenyl)piperidine
CID 75917775
2-(3-ethoxypiperidin-1-yl)-N'-hydroxypyridine-3-carboximidamide
CID 54985539
3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine
CID 133274314
3-nitro-2-[3-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine
CID 86784826
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
3-(3-ethoxypiperidin-1-yl)-2-nitroaniline
CID 80805662
5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
CID 115349374

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypiperidin-1-yl)-3-nitropyridine?
The IUPAC name of 2-(3-ethoxypiperidin-1-yl)-3-nitropyridine (CID 133274264) is 2-(3-ethoxypiperidin-1-yl)-3-nitropyridine.
What is the SMILES notation for 2-(3-ethoxypiperidin-1-yl)-3-nitropyridine?
The canonical SMILES for 2-(3-ethoxypiperidin-1-yl)-3-nitropyridine is CCOC1CCCN(c2ncccc2[N+](=O)[O-])C1.
What is the InChIKey of 2-(3-ethoxypiperidin-1-yl)-3-nitropyridine?
The InChIKey is SMDINUWRFDPERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-18-10-5-4-8-14(9-10)12-11(15(16)17)6-3-7-13-12/h3,6-7,10H,2,4-5,8-9H2,1H3.
What are the key properties of 2-(3-ethoxypiperidin-1-yl)-3-nitropyridine?
2-(3-ethoxypiperidin-1-yl)-3-nitropyridine has a molecular weight of 251.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypiperidin-1-yl)-3-nitropyridine is sourced from PubChem (CID 133274264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).