4,4'-oxybis(nitrobenzene)

ID: ALA2270117

Cas Number: 101-63-3

PubChem CID: 7568

Product Number: D155720, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H8N2O5

Molecular Weight: 260.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C12H8N2O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H

Standard InChI Key:  MWAGUKZCDDRDCS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   26.5697   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5685   -4.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2766   -4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9862   -4.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9834   -3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2748   -2.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6896   -2.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3988   -3.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3986   -4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1070   -4.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8141   -4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8084   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0994   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5242   -4.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2298   -4.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5283   -5.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8586   -4.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8580   -5.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1512   -4.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  2  0
 14 16  1  0
 11 14  1  0
 17 18  2  0
 17 19  1  0
  2 17  1  0
M  CHG  4  14   1  16  -1  17   1  19  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2270117

   4,4'-Dinitrodiphenyl Ether

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 260.20

Molecular Weight (Monoisotopic): 260.0433

AlogP: 3.30

#Rotatable Bonds: 4

Polar Surface Area: 95.51

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.62

Np Likeness Score: -0.76

References

1. Xu H, Jian KZ, Guan Q, Ye F, Lv M..  (2007)  Antifungal activity of some diaryl ethers.,  55  (12): [PMID:18057754] [10.1248/cpb.55.1755]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays