1-(4-chlorophenoxy)-2-nitrobenzene

ID: ALA2270122

Cas Number: 39145-47-6

PubChem CID: 3016050

Product Number: C137220, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H8ClNO3

Molecular Weight: 249.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccccc1Oc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C12H8ClNO3/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H

Standard InChI Key:  KVYVAGCVKWBOBS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.7029  -13.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7018  -14.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098  -14.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1195  -14.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1166  -13.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4080  -13.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228  -13.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5320  -13.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5318  -14.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2402  -14.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9473  -14.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9416  -13.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2327  -13.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4041  -12.4170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6951  -12.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1105  -12.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6571  -14.8541    0.0000 Cl  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
  6 14  1  0
 11 17  1  0
M  CHG  2  14   1  16  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2270122

   1-(4-Chlorophenoxy)-2-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: 249.65

Molecular Weight (Monoisotopic): 249.0193

AlogP: 4.04

#Rotatable Bonds: 3

Polar Surface Area: 52.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.61

Np Likeness Score: -1.45

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