1,3,5-trinitro-2-nitrosobenzene

C6H2N4O7 — CID 12734724

IUPAC1,3,5-trinitro-2-nitrosobenzene
SMILESO=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H2N4O7/c11-7-6-4(9(14)15)1-3(8(12)13)2-5(6)10(16)17/h1-2H
InChIKeyQBIFRSOGONPRRW-UHFFFAOYSA-N
MW242.10 g/mol
LogP1.81
Rot. Bonds4

About 1,3,5-trinitro-2-nitrosobenzene

1,3,5-trinitro-2-nitrosobenzene (PubChem CID 12734724) has the molecular formula C6H2N4O7 and a molecular weight of 242.10 g/mol. Its IUPAC name is 1,3,5-trinitro-2-nitrosobenzene.

Molecular Properties

Compound Name1,3,5-trinitro-2-nitrosobenzene
PubChem CID12734724
Molecular FormulaC6H2N4O7
Molecular Weight242.10 g/mol
Exact Mass241.99
IUPAC Name1,3,5-trinitro-2-nitrosobenzene
SMILESO=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H2N4O7/c11-7-6-4(9(14)15)1-3(8(12)13)2-5(6)10(16)17/h1-2H
InChIKeyQBIFRSOGONPRRW-UHFFFAOYSA-N
XLogP1.81
TPSA158.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.10
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,3,5-trinitrobenzene
CID 87172748
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine
CID 15466499
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
cobalt;2,4,6-trinitrophenol
CID 88826081
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
thorium;2,4,6-trinitrophenol
CID 88723018
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
CID 87277719
CID 87277719

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trinitro-2-nitrosobenzene?
The IUPAC name of 1,3,5-trinitro-2-nitrosobenzene (CID 12734724) is 1,3,5-trinitro-2-nitrosobenzene.
What is the SMILES notation for 1,3,5-trinitro-2-nitrosobenzene?
The canonical SMILES for 1,3,5-trinitro-2-nitrosobenzene is O=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1,3,5-trinitro-2-nitrosobenzene?
The InChIKey is QBIFRSOGONPRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N4O7/c11-7-6-4(9(14)15)1-3(8(12)13)2-5(6)10(16)17/h1-2H.
What are the key properties of 1,3,5-trinitro-2-nitrosobenzene?
1,3,5-trinitro-2-nitrosobenzene has a molecular weight of 242.10 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trinitro-2-nitrosobenzene is sourced from PubChem (CID 12734724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).