1,1,1-triazido-2,2-dinitroethane

C2HN11O4 — CID 177383599

IUPAC1,1,1-triazido-2,2-dinitroethane
SMILES[N-]=[N+]=NC(N=[N+]=[N-])(N=[N+]=[N-])C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2HN11O4/c3-9-6-2(7-10-4,8-11-5)1(12(14)15)13(16)17/h1H
InChIKeyOWIQOKUEELUEAH-UHFFFAOYSA-N
MW243.10 g/mol
LogP1.45
Rot. Bonds6

About 1,1,1-triazido-2,2-dinitroethane

1,1,1-triazido-2,2-dinitroethane (PubChem CID 177383599) has the molecular formula C2HN11O4 and a molecular weight of 243.10 g/mol. Its IUPAC name is 1,1,1-triazido-2,2-dinitroethane.

Molecular Properties

Compound Name1,1,1-triazido-2,2-dinitroethane
PubChem CID177383599
Molecular FormulaC2HN11O4
Molecular Weight243.10 g/mol
Exact Mass243.02
IUPAC Name1,1,1-triazido-2,2-dinitroethane
SMILES[N-]=[N+]=NC(N=[N+]=[N-])(N=[N+]=[N-])C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2HN11O4/c3-9-6-2(7-10-4,8-11-5)1(12(14)15)13(16)17/h1H
InChIKeyOWIQOKUEELUEAH-UHFFFAOYSA-N
XLogP1.45
TPSA232.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

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tris(platinum(2+));hexanitrate
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1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane
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2-methyl-3-nitro-2-nitrosobutane
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3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole
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4-azido-2,2,4-trimethylpentanoyl iodide
CID 89181520
(3-azido-2,2-dinitropropyl) sulfate
CID 58581837
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CID 139058189

Frequently Asked Questions

What is the IUPAC name of 1,1,1-triazido-2,2-dinitroethane?
The IUPAC name of 1,1,1-triazido-2,2-dinitroethane (CID 177383599) is 1,1,1-triazido-2,2-dinitroethane.
What is the SMILES notation for 1,1,1-triazido-2,2-dinitroethane?
The canonical SMILES for 1,1,1-triazido-2,2-dinitroethane is [N-]=[N+]=NC(N=[N+]=[N-])(N=[N+]=[N-])C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1,1,1-triazido-2,2-dinitroethane?
The InChIKey is OWIQOKUEELUEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HN11O4/c3-9-6-2(7-10-4,8-11-5)1(12(14)15)13(16)17/h1H.
What are the key properties of 1,1,1-triazido-2,2-dinitroethane?
1,1,1-triazido-2,2-dinitroethane has a molecular weight of 243.10 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-triazido-2,2-dinitroethane is sourced from PubChem (CID 177383599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).