6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine

C13H19N5O2 — CID 79825880

IUPAC6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine
SMILESNc1nc(NC2CCN3CCCCC23)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N5O2/c14-13-11(18(19)20)4-5-12(16-13)15-9-6-8-17-7-2-1-3-10(9)17/h4-5,9-10H,1-3,6-8H2,(H3,14,15,16)
InChIKeyARUWMCATTFTOMM-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.61
Rot. Bonds3

About 6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine

6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine (PubChem CID 79825880) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine
PubChem CID79825880
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine
SMILESNc1nc(NC2CCN3CCCCC23)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N5O2/c14-13-11(18(19)20)4-5-12(16-13)15-9-6-8-17-7-2-1-3-10(9)17/h4-5,9-10H,1-3,6-8H2,(H3,14,15,16)
InChIKeyARUWMCATTFTOMM-UHFFFAOYSA-N
XLogP1.61
TPSA97.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
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 6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine (CID 79825880) is 6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine is Nc1nc(NC2CCN3CCCCC23)ccc1[N+](=O)[O-].
What is the InChIKey of 6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine?
The InChIKey is ARUWMCATTFTOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c14-13-11(18(19)20)4-5-12(16-13)15-9-6-8-17-7-2-1-3-10(9)17/h4-5,9-10H,1-3,6-8H2,(H3,14,15,16).
What are the key properties of 6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine?
6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine has a molecular weight of 277.33 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 79825880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).