1,4-dinitro-2,3,5,6-tetranitrosobenzene

C6N6O8 — CID 56844161

IUPAC1,4-dinitro-2,3,5,6-tetranitrosobenzene
SMILESO=Nc1c(N=O)c([N+](=O)[O-])c(N=O)c(N=O)c1[N+](=O)[O-]
InChIInChI=1S/C6N6O8/c13-7-1-2(8-14)6(12(19)20)4(10-16)3(9-15)5(1)11(17)18
InChIKeyGQFJOSZTYNEGGE-UHFFFAOYSA-N
MW284.10 g/mol
LogP3.09
Rot. Bonds6

About 1,4-dinitro-2,3,5,6-tetranitrosobenzene

1,4-dinitro-2,3,5,6-tetranitrosobenzene (PubChem CID 56844161) has the molecular formula C6N6O8 and a molecular weight of 284.10 g/mol. Its IUPAC name is 1,4-dinitro-2,3,5,6-tetranitrosobenzene.

Molecular Properties

Compound Name1,4-dinitro-2,3,5,6-tetranitrosobenzene
PubChem CID56844161
Molecular FormulaC6N6O8
Molecular Weight284.10 g/mol
Exact Mass283.98
IUPAC Name1,4-dinitro-2,3,5,6-tetranitrosobenzene
SMILESO=Nc1c(N=O)c([N+](=O)[O-])c(N=O)c(N=O)c1[N+](=O)[O-]
InChIInChI=1S/C6N6O8/c13-7-1-2(8-14)6(12(19)20)4(10-16)3(9-15)5(1)11(17)18
InChIKeyGQFJOSZTYNEGGE-UHFFFAOYSA-N
XLogP3.09
TPSA204.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.10
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

4,6-Dinitrobenzene-1,3-diamine
CID 291796
2,4,6-Trinitroaniline
CID 10271
Tatb
CID 18286
Hexanitrosobenzene
CID 85134
1,3,5-Triazido-2,4,6-trinitrobenzene
CID 62844
1,3-Benzenediamine, 2,4,6-trinitro-
CID 15396
Hexanitrobenzene
CID 12488953
2-Azido-1,3,5-trinitrobenzene
CID 3259340
2,4,5-Trifluoro-6-nitrobenzene-1,3-diamine
CID 3623219
2,3,4,6-Tetranitroaniline
CID 19431
Pentanitroaniline
CID 11023554
Benzenamine, tetranitro-
CID 40601

Frequently Asked Questions

What is the IUPAC name of 1,4-dinitro-2,3,5,6-tetranitrosobenzene?
The IUPAC name of 1,4-dinitro-2,3,5,6-tetranitrosobenzene (CID 56844161) is 1,4-dinitro-2,3,5,6-tetranitrosobenzene.
What is the SMILES notation for 1,4-dinitro-2,3,5,6-tetranitrosobenzene?
The canonical SMILES for 1,4-dinitro-2,3,5,6-tetranitrosobenzene is O=Nc1c(N=O)c([N+](=O)[O-])c(N=O)c(N=O)c1[N+](=O)[O-].
What is the InChIKey of 1,4-dinitro-2,3,5,6-tetranitrosobenzene?
The InChIKey is GQFJOSZTYNEGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6N6O8/c13-7-1-2(8-14)6(12(19)20)4(10-16)3(9-15)5(1)11(17)18.
What are the key properties of 1,4-dinitro-2,3,5,6-tetranitrosobenzene?
1,4-dinitro-2,3,5,6-tetranitrosobenzene has a molecular weight of 284.10 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dinitro-2,3,5,6-tetranitrosobenzene is sourced from PubChem (CID 56844161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).