2,4'-oxybis(nitrobenzene)

ID: ALA2270121

Cas Number: 5950-83-4

PubChem CID: 239720

Max Phase: Preclinical

Molecular Formula: C12H8N2O5

Molecular Weight: 260.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2ccccc2[N+](=O)[O-])cc1

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

Standard InChI Key:  KDIBCWWBNMTRPK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   25.3893   -8.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3881   -9.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0962   -9.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8059   -9.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8030   -8.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0944   -8.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5092   -8.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2184   -8.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2182   -9.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9266   -9.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6337   -9.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6280   -8.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9190   -8.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3438   -9.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0494   -9.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3479  -10.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0904   -7.3735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3815   -6.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7969   -6.9628    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
  6 17  1  0
M  CHG  4  14   1  16  -1  17   1  19  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2270121

   2,4'-OXYBIS(NITROBENZENE)

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: -1.23

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]

Source

Source(1):

• Scientific Literature