2,2-dinitroethyl(trimethyl)azanium

C5H12N3O4+ — CID 171384008

IUPAC2,2-dinitroethyl(trimethyl)azanium
SMILESC[N+](C)(C)CC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H12N3O4/c1-8(2,3)4-5(6(9)10)7(11)12/h5H,4H2,1-3H3/q+1
InChIKeyVPAZKEJWNHJMBA-UHFFFAOYSA-N
MW178.17 g/mol
LogP-0.43
Rot. Bonds4

About 2,2-dinitroethyl(trimethyl)azanium

2,2-dinitroethyl(trimethyl)azanium (PubChem CID 171384008) has the molecular formula C5H12N3O4+ and a molecular weight of 178.17 g/mol. Its IUPAC name is 2,2-dinitroethyl(trimethyl)azanium.

Molecular Properties

Compound Name2,2-dinitroethyl(trimethyl)azanium
PubChem CID171384008
Molecular FormulaC5H12N3O4+
Molecular Weight178.17 g/mol
Exact Mass178.08
IUPAC Name2,2-dinitroethyl(trimethyl)azanium
SMILESC[N+](C)(C)CC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H12N3O4/c1-8(2,3)4-5(6(9)10)7(11)12/h5H,4H2,1-3H3/q+1
InChIKeyVPAZKEJWNHJMBA-UHFFFAOYSA-N
XLogP-0.43
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dinitroethyl(trimethyl)azanium?
The IUPAC name of 2,2-dinitroethyl(trimethyl)azanium (CID 171384008) is 2,2-dinitroethyl(trimethyl)azanium.
What is the SMILES notation for 2,2-dinitroethyl(trimethyl)azanium?
The canonical SMILES for 2,2-dinitroethyl(trimethyl)azanium is C[N+](C)(C)CC([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2-dinitroethyl(trimethyl)azanium?
The InChIKey is VPAZKEJWNHJMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N3O4/c1-8(2,3)4-5(6(9)10)7(11)12/h5H,4H2,1-3H3/q+1.
What are the key properties of 2,2-dinitroethyl(trimethyl)azanium?
2,2-dinitroethyl(trimethyl)azanium has a molecular weight of 178.17 g/mol, XLogP of -0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dinitroethyl(trimethyl)azanium is sourced from PubChem (CID 171384008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).