2,2,2-trinitroethanamine

C2H4N4O6 — CID 88843803

IUPAC2,2,2-trinitroethanamine
SMILESNCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2H4N4O6/c3-1-2(4(7)8,5(9)10)6(11)12/h1,3H2
InChIKeyGTBUJZUROLUQPM-UHFFFAOYSA-N
MW180.08 g/mol
LogP-1.57
Rot. Bonds4

About 2,2,2-trinitroethanamine

2,2,2-trinitroethanamine (PubChem CID 88843803) has the molecular formula C2H4N4O6 and a molecular weight of 180.08 g/mol. Its IUPAC name is 2,2,2-trinitroethanamine.

Molecular Properties

Compound Name2,2,2-trinitroethanamine
PubChem CID88843803
Molecular FormulaC2H4N4O6
Molecular Weight180.08 g/mol
Exact Mass180.01
IUPAC Name2,2,2-trinitroethanamine
SMILESNCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2H4N4O6/c3-1-2(4(7)8,5(9)10)6(11)12/h1,3H2
InChIKeyGTBUJZUROLUQPM-UHFFFAOYSA-N
XLogP-1.57
TPSA155.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.08
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
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 2,2,2-trinitroethanamine?
The IUPAC name of 2,2,2-trinitroethanamine (CID 88843803) is 2,2,2-trinitroethanamine.
What is the SMILES notation for 2,2,2-trinitroethanamine?
The canonical SMILES for 2,2,2-trinitroethanamine is NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2,2-trinitroethanamine?
The InChIKey is GTBUJZUROLUQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4N4O6/c3-1-2(4(7)8,5(9)10)6(11)12/h1,3H2.
What are the key properties of 2,2,2-trinitroethanamine?
2,2,2-trinitroethanamine has a molecular weight of 180.08 g/mol, XLogP of -1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trinitroethanamine is sourced from PubChem (CID 88843803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).