(3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine

C6H8N8O8 — CID 172922101

IUPAC(3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine
SMILESC#C/C=N/N=N/N(OO)OO.NOOc1cnc([N+](=O)[O-])[nH]1
InChIInChI=1S/2C3H4N4O4/c4-11-10-2-1-5-3(6-2)7(8)9;1-2-3-4-5-6-7(10-8)11-9/h1H,4H2,(H,5,6);1,3,8-9H/b;4-3+,6-5+
InChIKeyBENKTPQLHZTMRW-ORJQQTTISA-N
MW320.18 g/mol
LogP-0.41
Rot. Bonds7

About (3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine

(3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine (PubChem CID 172922101) has the molecular formula C6H8N8O8 and a molecular weight of 320.18 g/mol. Its IUPAC name is (3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine.

Molecular Properties

Compound Name(3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine
PubChem CID172922101
Molecular FormulaC6H8N8O8
Molecular Weight320.18 g/mol
Exact Mass320.05
IUPAC Name(3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine
SMILESC#C/C=N/N=N/N(OO)OO.NOOc1cnc([N+](=O)[O-])[nH]1
InChIInChI=1S/2C3H4N4O4/c4-11-10-2-1-5-3(6-2)7(8)9;1-2-3-4-5-6-7(10-8)11-9/h1H,4H2,(H,5,6);1,3,8-9H/b;4-3+,6-5+
InChIKeyBENKTPQLHZTMRW-ORJQQTTISA-N
XLogP-0.41
TPSA215.54 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.18
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

5-ethynyl-2-nitro-1H-imidazole
CID 119085710
2-nitro-5-propan-2-yloxy-1H-imidazole
CID 19855279
2-nitro-1H-imidazol-5-amine
CID 68978949
5-bromo-2-nitro-1H-imidazole
CID 14358387
2-(2-nitro-1H-imidazol-5-yl)ethanol
CID 54077026
5-(2-nitro-1H-imidazol-5-yl)pentan-1-amine
CID 122641497
2,5-dinitro-1H-imidazole;N-methylmethanamine
CID 175484751
1-[(2-methylpropan-2-yl)oxy]-3-(2-nitro-1H-imidazol-5-yl)propan-2-ol
CID 139710416
3-ethynyl-2-nitropyridine
CID 57416834
(2R)-1-(5-nitropyrimidin-2-yl)oxypropan-2-ol
CID 139508595
methanol;2-nitro-1H-imidazole
CID 67614962
5-nitro-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 14297058

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine?
The IUPAC name of (3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine (CID 172922101) is (3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine.
What is the SMILES notation for (3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine?
The canonical SMILES for (3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine is C#C/C=N/N=N/N(OO)OO.NOOc1cnc([N+](=O)[O-])[nH]1.
What is the InChIKey of (3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine?
The InChIKey is BENKTPQLHZTMRW-ORJQQTTISA-N. The full InChI is InChI=1S/2C3H4N4O4/c4-11-10-2-1-5-3(6-2)7(8)9;1-2-3-4-5-6-7(10-8)11-9/h1H,4H2,(H,5,6);1,3,8-9H/b;4-3+,6-5+.
What are the key properties of (3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine?
(3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine has a molecular weight of 320.18 g/mol, XLogP of -0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine is sourced from PubChem (CID 172922101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).