3,4-dinitro-1-propan-2-ylpiperidine

C8H15N3O4 — CID 88534378

IUPAC3,4-dinitro-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC([N+](=O)[O-])C([N+](=O)[O-])C1
InChIInChI=1S/C8H15N3O4/c1-6(2)9-4-3-7(10(12)13)8(5-9)11(14)15/h6-8H,3-5H2,1-2H3
InChIKeyRUFPDSGYBDBSRX-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.39
Rot. Bonds3

About 3,4-dinitro-1-propan-2-ylpiperidine

3,4-dinitro-1-propan-2-ylpiperidine (PubChem CID 88534378) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3,4-dinitro-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name3,4-dinitro-1-propan-2-ylpiperidine
PubChem CID88534378
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name3,4-dinitro-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC([N+](=O)[O-])C([N+](=O)[O-])C1
InChIInChI=1S/C8H15N3O4/c1-6(2)9-4-3-7(10(12)13)8(5-9)11(14)15/h6-8H,3-5H2,1-2H3
InChIKeyRUFPDSGYBDBSRX-UHFFFAOYSA-N
XLogP0.39
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4-dinitro-1-propan-2-ylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dinitro-1-propan-2-ylpiperidine?
The IUPAC name of 3,4-dinitro-1-propan-2-ylpiperidine (CID 88534378) is 3,4-dinitro-1-propan-2-ylpiperidine.
What is the SMILES notation for 3,4-dinitro-1-propan-2-ylpiperidine?
The canonical SMILES for 3,4-dinitro-1-propan-2-ylpiperidine is CC(C)N1CCC([N+](=O)[O-])C([N+](=O)[O-])C1.
What is the InChIKey of 3,4-dinitro-1-propan-2-ylpiperidine?
The InChIKey is RUFPDSGYBDBSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4/c1-6(2)9-4-3-7(10(12)13)8(5-9)11(14)15/h6-8H,3-5H2,1-2H3.
What are the key properties of 3,4-dinitro-1-propan-2-ylpiperidine?
3,4-dinitro-1-propan-2-ylpiperidine has a molecular weight of 217.22 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitro-1-propan-2-ylpiperidine is sourced from PubChem (CID 88534378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).