N-(2,3-dinitrophenyl)-N-nitronitramide

C6H3N5O8 — CID 54447599

IUPACN-(2,3-dinitrophenyl)-N-nitronitramide
SMILESO=[N+]([O-])c1cccc(N([N+](=O)[O-])[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H3N5O8/c12-8(13)5-3-1-2-4(6(5)9(14)15)7(10(16)17)11(18)19/h1-3H
InChIKeyWSQDQKAOGFMDRK-UHFFFAOYSA-N
MW273.12 g/mol
LogP0.69
Rot. Bonds5

About N-(2,3-dinitrophenyl)-N-nitronitramide

N-(2,3-dinitrophenyl)-N-nitronitramide (PubChem CID 54447599) has the molecular formula C6H3N5O8 and a molecular weight of 273.12 g/mol. Its IUPAC name is N-(2,3-dinitrophenyl)-N-nitronitramide.

Molecular Properties

Compound NameN-(2,3-dinitrophenyl)-N-nitronitramide
PubChem CID54447599
Molecular FormulaC6H3N5O8
Molecular Weight273.12 g/mol
Exact Mass273.00
IUPAC NameN-(2,3-dinitrophenyl)-N-nitronitramide
SMILESO=[N+]([O-])c1cccc(N([N+](=O)[O-])[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H3N5O8/c12-8(13)5-3-1-2-4(6(5)9(14)15)7(10(16)17)11(18)19/h1-3H
InChIKeyWSQDQKAOGFMDRK-UHFFFAOYSA-N
XLogP0.69
TPSA175.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride
CID 88763823
hydrazine;1,2,3-trinitrobenzene
CID 174855794
N-chloro-2,3-dinitro-N-phenylaniline
CID 174493195
N-nitronitramide;1,2,3-trinitrobenzene
CID 175346850
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
CID 18546886
N,N-dichloro-2-nitroaniline
CID 13272655
(Z)-(2,6-dinitrophenyl)-hydroxyimino-oxidoazanium
CID 135627076
1-hydroperoxy-2,3-dinitrobenzene
CID 174901589
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dinitrophenyl)-N-nitronitramide?
The IUPAC name of N-(2,3-dinitrophenyl)-N-nitronitramide (CID 54447599) is N-(2,3-dinitrophenyl)-N-nitronitramide.
What is the SMILES notation for N-(2,3-dinitrophenyl)-N-nitronitramide?
The canonical SMILES for N-(2,3-dinitrophenyl)-N-nitronitramide is O=[N+]([O-])c1cccc(N([N+](=O)[O-])[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dinitrophenyl)-N-nitronitramide?
The InChIKey is WSQDQKAOGFMDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O8/c12-8(13)5-3-1-2-4(6(5)9(14)15)7(10(16)17)11(18)19/h1-3H.
What are the key properties of N-(2,3-dinitrophenyl)-N-nitronitramide?
N-(2,3-dinitrophenyl)-N-nitronitramide has a molecular weight of 273.12 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dinitrophenyl)-N-nitronitramide is sourced from PubChem (CID 54447599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).