3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine

C12H19N5O2 — CID 80800240

IUPAC3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine
SMILESCC(CN1CCCC1)Nc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O2/c1-9(8-16-6-2-3-7-16)14-12-10(17(18)19)4-5-11(13)15-12/h4-5,9H,2-3,6-8H2,1H3,(H3,13,14,15)
InChIKeyYOXKMVJUIPUOFE-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.47
Rot. Bonds5

About 3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine

3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine (PubChem CID 80800240) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine.

Molecular Properties

Compound Name3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine
PubChem CID80800240
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine
SMILESCC(CN1CCCC1)Nc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O2/c1-9(8-16-6-2-3-7-16)14-12-10(17(18)19)4-5-11(13)15-12/h4-5,9H,2-3,6-8H2,1H3,(H3,13,14,15)
InChIKeyYOXKMVJUIPUOFE-UHFFFAOYSA-N
XLogP1.47
TPSA97.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.47
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 3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine?
The IUPAC name of 3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine (CID 80800240) is 3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine.
What is the SMILES notation for 3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine?
The canonical SMILES for 3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine is CC(CN1CCCC1)Nc1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine?
The InChIKey is YOXKMVJUIPUOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-9(8-16-6-2-3-7-16)14-12-10(17(18)19)4-5-11(13)15-12/h4-5,9H,2-3,6-8H2,1H3,(H3,13,14,15).
What are the key properties of 3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine?
3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine has a molecular weight of 265.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine is sourced from PubChem (CID 80800240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).