3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile

C13H16N4O3 — CID 82812623

IUPAC3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(OCCC2CCCNC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c14-8-11-3-6-16-13(12(11)17(18)19)20-7-4-10-2-1-5-15-9-10/h3,6,10,15H,1-2,4-5,7,9H2
InChIKeySCCRMEFWBTVNIT-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.63
Rot. Bonds5

About 3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile

3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile (PubChem CID 82812623) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile
PubChem CID82812623
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(OCCC2CCCNC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c14-8-11-3-6-16-13(12(11)17(18)19)20-7-4-10-2-1-5-15-9-10/h3,6,10,15H,1-2,4-5,7,9H2
InChIKeySCCRMEFWBTVNIT-UHFFFAOYSA-N
XLogP1.63
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.63
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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Related Compounds

(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
CID 86321527
3-nitro-2-[3-[(3R)-piperidin-3-yl]propoxy]pyridine
CID 97177823
3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine
CID 104839552
3-methyl-5-nitro-2-(2-piperidin-3-ylethoxy)pyridine
CID 62475730
2-methyl-3-[2-[(3R)-piperidin-3-yl]ethoxy]pyrazine
CID 97163244
2-(2-piperidin-3-ylethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 62355816
5-nitro-2-(2-piperidin-3-ylethoxy)pyridine-3-carboxamide
CID 62358030
3-[2-[2-(4-nitrophenyl)ethoxy]ethyl]piperidine
CID 62357182
2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-carbonitrile
CID 106825859
3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile
CID 106642785
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]piperidine
CID 62356704
2-[(1-aminocyclopentyl)methoxy]-3-nitropyridine-4-carbonitrile
CID 82812938

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile?
The IUPAC name of 3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile (CID 82812623) is 3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile.
What is the SMILES notation for 3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile?
The canonical SMILES for 3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile is N#Cc1ccnc(OCCC2CCCNC2)c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile?
The InChIKey is SCCRMEFWBTVNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-8-11-3-6-16-13(12(11)17(18)19)20-7-4-10-2-1-5-15-9-10/h3,6,10,15H,1-2,4-5,7,9H2.
What are the key properties of 3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile?
3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile is sourced from PubChem (CID 82812623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).