N-nitronitramide;1,2,3-trinitrobenzene

C6H4N6O10 — CID 175346850

IUPACN-nitronitramide;1,2,3-trinitrobenzene
SMILESO=[N+]([O-])N[N+](=O)[O-].O=[N+]([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H3N3O6.HN3O4/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;4-2(5)1-3(6)7/h1-3H;1H
InChIKeyFFXUQSLFSLOWPD-UHFFFAOYSA-N
MW320.13 g/mol
LogP0.37
Rot. Bonds5

About N-nitronitramide;1,2,3-trinitrobenzene

N-nitronitramide;1,2,3-trinitrobenzene (PubChem CID 175346850) has the molecular formula C6H4N6O10 and a molecular weight of 320.13 g/mol. Its IUPAC name is N-nitronitramide;1,2,3-trinitrobenzene.

Molecular Properties

Compound NameN-nitronitramide;1,2,3-trinitrobenzene
PubChem CID175346850
Molecular FormulaC6H4N6O10
Molecular Weight320.13 g/mol
Exact Mass320.00
IUPAC NameN-nitronitramide;1,2,3-trinitrobenzene
SMILESO=[N+]([O-])N[N+](=O)[O-].O=[N+]([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H3N3O6.HN3O4/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;4-2(5)1-3(6)7/h1-3H;1H
InChIKeyFFXUQSLFSLOWPD-UHFFFAOYSA-N
XLogP0.37
TPSA227.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

hydrazine;1,2,3-trinitrobenzene
CID 174855794
N-methyl-2,3-dinitroaniline
CID 12620251
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
2-(2,3-dinitroanilino)phenol
CID 174683921
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
CID 18546886
(Z)-(2,6-dinitrophenyl)-hydroxyimino-oxidoazanium
CID 135627076
N-(2,3-dinitrophenyl)-N-nitronitramide
CID 54447599
1-hydroperoxy-2,3-dinitrobenzene
CID 174901589
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542

Frequently Asked Questions

What is the IUPAC name of N-nitronitramide;1,2,3-trinitrobenzene?
The IUPAC name of N-nitronitramide;1,2,3-trinitrobenzene (CID 175346850) is N-nitronitramide;1,2,3-trinitrobenzene.
What is the SMILES notation for N-nitronitramide;1,2,3-trinitrobenzene?
The canonical SMILES for N-nitronitramide;1,2,3-trinitrobenzene is O=[N+]([O-])N[N+](=O)[O-].O=[N+]([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of N-nitronitramide;1,2,3-trinitrobenzene?
The InChIKey is FFXUQSLFSLOWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O6.HN3O4/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;4-2(5)1-3(6)7/h1-3H;1H.
What are the key properties of N-nitronitramide;1,2,3-trinitrobenzene?
N-nitronitramide;1,2,3-trinitrobenzene has a molecular weight of 320.13 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-nitronitramide;1,2,3-trinitrobenzene is sourced from PubChem (CID 175346850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).