1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane

C5H9N9O12 — CID 174864696

IUPAC1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane
SMILESCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1
InChIInChI=1S/C3H6N6O6.C2H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-2(3(6)7,4(8)9)5(10)11/h1-3H2;1H3
InChIKeyUITHPLJVGWJYLD-UHFFFAOYSA-N
MW387.18 g/mol
LogP-2.16
Rot. Bonds6

About 1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane

1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane (PubChem CID 174864696) has the molecular formula C5H9N9O12 and a molecular weight of 387.18 g/mol. Its IUPAC name is 1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane.

Molecular Properties

Compound Name1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane
PubChem CID174864696
Molecular FormulaC5H9N9O12
Molecular Weight387.18 g/mol
Exact Mass387.04
IUPAC Name1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane
SMILESCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1
InChIInChI=1S/C3H6N6O6.C2H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-2(3(6)7,4(8)9)5(10)11/h1-3H2;1H3
InChIKeyUITHPLJVGWJYLD-UHFFFAOYSA-N
XLogP-2.16
TPSA268.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.18
LogP ≤ 5-2.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': '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 1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane?
The IUPAC name of 1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane (CID 174864696) is 1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane.
What is the SMILES notation for 1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane?
The canonical SMILES for 1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane is CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1.
What is the InChIKey of 1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane?
The InChIKey is UITHPLJVGWJYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6O6.C2H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-2(3(6)7,4(8)9)5(10)11/h1-3H2;1H3.
What are the key properties of 1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane?
1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane has a molecular weight of 387.18 g/mol, XLogP of -2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane is sourced from PubChem (CID 174864696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).