3,5-dinitro-1,3,5-triazinan-1-amine

C3H8N6O4 — CID 59344524

IUPAC3,5-dinitro-1,3,5-triazinan-1-amine
SMILESNN1CN([N+](=O)[O-])CN([N+](=O)[O-])C1
InChIInChI=1S/C3H8N6O4/c4-5-1-6(8(10)11)3-7(2-5)9(12)13/h1-4H2
InChIKeyOZBJBSQBOSOCNS-UHFFFAOYSA-N
MW192.13 g/mol
LogP-1.96
Rot. Bonds2

About 3,5-dinitro-1,3,5-triazinan-1-amine

3,5-dinitro-1,3,5-triazinan-1-amine (PubChem CID 59344524) has the molecular formula C3H8N6O4 and a molecular weight of 192.13 g/mol. Its IUPAC name is 3,5-dinitro-1,3,5-triazinan-1-amine.

Molecular Properties

Compound Name3,5-dinitro-1,3,5-triazinan-1-amine
PubChem CID59344524
Molecular FormulaC3H8N6O4
Molecular Weight192.13 g/mol
Exact Mass192.06
IUPAC Name3,5-dinitro-1,3,5-triazinan-1-amine
SMILESNN1CN([N+](=O)[O-])CN([N+](=O)[O-])C1
InChIInChI=1S/C3H8N6O4/c4-5-1-6(8(10)11)3-7(2-5)9(12)13/h1-4H2
InChIKeyOZBJBSQBOSOCNS-UHFFFAOYSA-N
XLogP-1.96
TPSA122.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.13
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 3,5-dinitro-1,3,5-triazinan-1-amine?
The IUPAC name of 3,5-dinitro-1,3,5-triazinan-1-amine (CID 59344524) is 3,5-dinitro-1,3,5-triazinan-1-amine.
What is the SMILES notation for 3,5-dinitro-1,3,5-triazinan-1-amine?
The canonical SMILES for 3,5-dinitro-1,3,5-triazinan-1-amine is NN1CN([N+](=O)[O-])CN([N+](=O)[O-])C1.
What is the InChIKey of 3,5-dinitro-1,3,5-triazinan-1-amine?
The InChIKey is OZBJBSQBOSOCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N6O4/c4-5-1-6(8(10)11)3-7(2-5)9(12)13/h1-4H2.
What are the key properties of 3,5-dinitro-1,3,5-triazinan-1-amine?
3,5-dinitro-1,3,5-triazinan-1-amine has a molecular weight of 192.13 g/mol, XLogP of -1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-1,3,5-triazinan-1-amine is sourced from PubChem (CID 59344524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).