azane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene

C13H13N3O4 — CID 174444748

IUPACazane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene
SMILESC1=CC2=CC=C1C2.N.O=[N+]([O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H6.C6H4N2O4.H3N/c1-2-7-4-3-6(1)5-7;9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,5H2;1-4H;1H3
InChIKeyGHGLFCKBMXTBOV-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.48
Rot. Bonds2

About azane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene

azane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene (PubChem CID 174444748) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is azane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene.

Molecular Properties

Compound Nameazane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene
PubChem CID174444748
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameazane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene
SMILESC1=CC2=CC=C1C2.N.O=[N+]([O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H6.C6H4N2O4.H3N/c1-2-7-4-3-6(1)5-7;9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,5H2;1-4H;1H3
InChIKeyGHGLFCKBMXTBOV-UHFFFAOYSA-N
XLogP3.48
TPSA121.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of azane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene?
The IUPAC name of azane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene (CID 174444748) is azane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene.
What is the SMILES notation for azane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene?
The canonical SMILES for azane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene is C1=CC2=CC=C1C2.N.O=[N+]([O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of azane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene?
The InChIKey is GHGLFCKBMXTBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6.C6H4N2O4.H3N/c1-2-7-4-3-6(1)5-7;9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,5H2;1-4H;1H3.
What are the key properties of azane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene?
azane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene has a molecular weight of 275.26 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene is sourced from PubChem (CID 174444748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).