3,3,5-trinitro-1-propan-2-ylpiperidine

C8H14N4O6 — CID 88534381

IUPAC3,3,5-trinitro-1-propan-2-ylpiperidine
SMILESCC(C)N1CC([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C8H14N4O6/c1-6(2)9-4-7(10(13)14)3-8(5-9,11(15)16)12(17)18/h6-7H,3-5H2,1-2H3
InChIKeyIXKQHNCSQFUUTN-UHFFFAOYSA-N
MW262.22 g/mol
LogP-0.00
Rot. Bonds4

About 3,3,5-trinitro-1-propan-2-ylpiperidine

3,3,5-trinitro-1-propan-2-ylpiperidine (PubChem CID 88534381) has the molecular formula C8H14N4O6 and a molecular weight of 262.22 g/mol. Its IUPAC name is 3,3,5-trinitro-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name3,3,5-trinitro-1-propan-2-ylpiperidine
PubChem CID88534381
Molecular FormulaC8H14N4O6
Molecular Weight262.22 g/mol
Exact Mass262.09
IUPAC Name3,3,5-trinitro-1-propan-2-ylpiperidine
SMILESCC(C)N1CC([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C8H14N4O6/c1-6(2)9-4-7(10(13)14)3-8(5-9,11(15)16)12(17)18/h6-7H,3-5H2,1-2H3
InChIKeyIXKQHNCSQFUUTN-UHFFFAOYSA-N
XLogP-0.00
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 3,3,5-trinitro-1-propan-2-ylpiperidine?
The IUPAC name of 3,3,5-trinitro-1-propan-2-ylpiperidine (CID 88534381) is 3,3,5-trinitro-1-propan-2-ylpiperidine.
What is the SMILES notation for 3,3,5-trinitro-1-propan-2-ylpiperidine?
The canonical SMILES for 3,3,5-trinitro-1-propan-2-ylpiperidine is CC(C)N1CC([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of 3,3,5-trinitro-1-propan-2-ylpiperidine?
The InChIKey is IXKQHNCSQFUUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O6/c1-6(2)9-4-7(10(13)14)3-8(5-9,11(15)16)12(17)18/h6-7H,3-5H2,1-2H3.
What are the key properties of 3,3,5-trinitro-1-propan-2-ylpiperidine?
3,3,5-trinitro-1-propan-2-ylpiperidine has a molecular weight of 262.22 g/mol, XLogP of -0.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trinitro-1-propan-2-ylpiperidine is sourced from PubChem (CID 88534381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).