1-hydroperoxy-2,3-dinitrobenzene

C6H4N2O6 — CID 174901589

IUPAC1-hydroperoxy-2,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc(OO)c1[N+](=O)[O-]
InChIInChI=1S/C6H4N2O6/c9-7(10)4-2-1-3-5(14-13)6(4)8(11)12/h1-3,13H
InChIKeyMSRUWUNLMGBCQG-UHFFFAOYSA-N
MW200.11 g/mol
LogP1.35
Rot. Bonds3

About 1-hydroperoxy-2,3-dinitrobenzene

1-hydroperoxy-2,3-dinitrobenzene (PubChem CID 174901589) has the molecular formula C6H4N2O6 and a molecular weight of 200.11 g/mol. Its IUPAC name is 1-hydroperoxy-2,3-dinitrobenzene.

Molecular Properties

Compound Name1-hydroperoxy-2,3-dinitrobenzene
PubChem CID174901589
Molecular FormulaC6H4N2O6
Molecular Weight200.11 g/mol
Exact Mass200.01
IUPAC Name1-hydroperoxy-2,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc(OO)c1[N+](=O)[O-]
InChIInChI=1S/C6H4N2O6/c9-7(10)4-2-1-3-5(14-13)6(4)8(11)12/h1-3,13H
InChIKeyMSRUWUNLMGBCQG-UHFFFAOYSA-N
XLogP1.35
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.11
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
CID 154083486
hydrazine;1,2,3-trinitrobenzene
CID 174855794
(2,3-dinitrophenyl) but-2-enoate
CID 54248471
1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene
CID 87179258
1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 19836380
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
CID 18546886
10-(2,3-dinitrophenoxy)-10-oxodecanoic acid
CID 90871946
tert-butyl 2-(2,3-dinitrophenoxy)acetate
CID 87079023
(Z)-(2,6-dinitrophenyl)-hydroxyimino-oxidoazanium
CID 135627076
N-nitronitramide;1,2,3-trinitrobenzene
CID 175346850
2,3-dinitrophenol;2,3,4-trinitrophenol
CID 88658203
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-2,3-dinitrobenzene?
The IUPAC name of 1-hydroperoxy-2,3-dinitrobenzene (CID 174901589) is 1-hydroperoxy-2,3-dinitrobenzene.
What is the SMILES notation for 1-hydroperoxy-2,3-dinitrobenzene?
The canonical SMILES for 1-hydroperoxy-2,3-dinitrobenzene is O=[N+]([O-])c1cccc(OO)c1[N+](=O)[O-].
What is the InChIKey of 1-hydroperoxy-2,3-dinitrobenzene?
The InChIKey is MSRUWUNLMGBCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O6/c9-7(10)4-2-1-3-5(14-13)6(4)8(11)12/h1-3,13H.
What are the key properties of 1-hydroperoxy-2,3-dinitrobenzene?
1-hydroperoxy-2,3-dinitrobenzene has a molecular weight of 200.11 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-2,3-dinitrobenzene is sourced from PubChem (CID 174901589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).