1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol

C4H4N6O9 — CID 132837323

IUPAC1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol
SMILESNC(NC(O)=C([N+](=O)[O-])[N+](=O)[O-])=C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H4N6O9/c5-1(3(7(12)13)8(14)15)6-2(11)4(9(16)17)10(18)19/h6,11H,5H2
InChIKeyUOWZDGNPVXLBQW-UHFFFAOYSA-N
MW280.11 g/mol
LogP-1.55
Rot. Bonds6

About 1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol

1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol (PubChem CID 132837323) has the molecular formula C4H4N6O9 and a molecular weight of 280.11 g/mol. Its IUPAC name is 1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol.

Molecular Properties

Compound Name1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol
PubChem CID132837323
Molecular FormulaC4H4N6O9
Molecular Weight280.11 g/mol
Exact Mass280.00
IUPAC Name1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol
SMILESNC(NC(O)=C([N+](=O)[O-])[N+](=O)[O-])=C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H4N6O9/c5-1(3(7(12)13)8(14)15)6-2(11)4(9(16)17)10(18)19/h6,11H,5H2
InChIKeyUOWZDGNPVXLBQW-UHFFFAOYSA-N
XLogP-1.55
TPSA230.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.11
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydrazinyl-2-nitroethenol
CID 4222823
hydrogen peroxide;nitric acid
CID 22590704
azanium;urea;nitrate
CID 10130003
bis(nitric acid);urea
CID 163580845
azanium;urea;nitrate
CID 172844548
aluminum trinitrate
CID 26053
(E)-3-nitrobut-2-en-2-amine
CID 15369481
dinitromethanone;hydroxylamine
CID 158323997
nitric acid;urea;hexahydrate
CID 175389070
dipotassium;(2-dioxidoazaniumylidene-1,2-dinitroethylidene)-dioxidoazanium
CID 12619311
aluminum;hydrogen carbonate;bromide;nitrate
CID 174144944
azanium;cerium;hydrogen peroxide;nitrate
CID 172815710

Frequently Asked Questions

What is the IUPAC name of 1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol?
The IUPAC name of 1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol (CID 132837323) is 1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol.
What is the SMILES notation for 1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol?
The canonical SMILES for 1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol is NC(NC(O)=C([N+](=O)[O-])[N+](=O)[O-])=C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol?
The InChIKey is UOWZDGNPVXLBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N6O9/c5-1(3(7(12)13)8(14)15)6-2(11)4(9(16)17)10(18)19/h6,11H,5H2.
What are the key properties of 1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol?
1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol has a molecular weight of 280.11 g/mol, XLogP of -1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-amino-2,2-dinitroethenyl)amino]-2,2-dinitroethenol is sourced from PubChem (CID 132837323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).