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

C13H17N5O3 — CID 82795197

IUPAC3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCOC2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O3/c14-9-10-1-6-16-13(12(10)18(19)20)17-7-8-21-11-2-4-15-5-3-11/h1,6,11,15H,2-5,7-8H2,(H,16,17)
InChIKeyHRLZVOLZZSHQKT-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.04
Rot. Bonds6

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

3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile (PubChem CID 82795197) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile
PubChem CID82795197
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCOC2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O3/c14-9-10-1-6-16-13(12(10)18(19)20)17-7-8-21-11-2-4-15-5-3-11/h1,6,11,15H,2-5,7-8H2,(H,16,17)
InChIKeyHRLZVOLZZSHQKT-UHFFFAOYSA-N
XLogP1.04
TPSA113.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile?
The IUPAC name of 3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile (CID 82795197) is 3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile.
What is the SMILES notation for 3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile?
The canonical SMILES for 3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile is N#Cc1ccnc(NCCOC2CCNCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile?
The InChIKey is HRLZVOLZZSHQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c14-9-10-1-6-16-13(12(10)18(19)20)17-7-8-21-11-2-4-15-5-3-11/h1,6,11,15H,2-5,7-8H2,(H,16,17).
What are the key properties of 3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile?
3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile has a molecular weight of 291.31 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile is sourced from PubChem (CID 82795197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).