1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine

C13H20N4O3 — CID 86697999

IUPAC1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine
SMILESCC(C)Oc1nc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-10(2)20-13-11(17(18)19)4-5-12(14-13)16-8-6-15(3)7-9-16/h4-5,10H,6-9H2,1-3H3
InChIKeyXOFWHEMXHUDBEZ-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.53
Rot. Bonds4

About 1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine

1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine (PubChem CID 86697999) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine
PubChem CID86697999
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine
SMILESCC(C)Oc1nc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-10(2)20-13-11(17(18)19)4-5-12(14-13)16-8-6-15(3)7-9-16/h4-5,10H,6-9H2,1-3H3
InChIKeyXOFWHEMXHUDBEZ-UHFFFAOYSA-N
XLogP1.53
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.53
H-Bond Donors ≤ 50
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 1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine?
The IUPAC name of 1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine (CID 86697999) is 1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine.
What is the SMILES notation for 1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine?
The canonical SMILES for 1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine is CC(C)Oc1nc(N2CCN(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine?
The InChIKey is XOFWHEMXHUDBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10(2)20-13-11(17(18)19)4-5-12(14-13)16-8-6-15(3)7-9-16/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine?
1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine has a molecular weight of 280.33 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(5-nitro-6-propan-2-yloxy-2-pyridinyl)piperazine is sourced from PubChem (CID 86697999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).