1-nitro-4-phenoxybenzene

ID: ALA2270114

Cas Number: 620-88-2

PubChem CID: 12110

Product Number: N159727, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H9NO3

Molecular Weight: 215.21

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H9NO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H

Standard InChI Key:  JDTMUJBWSGNMGR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.1353   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -4.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   -4.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -3.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552   -3.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642   -4.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6726   -4.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3797   -4.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3740   -3.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650   -3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -4.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -5.7373    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
M  CHG  2  14   1  16  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2270114

   4-Nitrodiphenyl 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: 215.21

Molecular Weight (Monoisotopic): 215.0582

AlogP: 3.39

#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: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.58

Np Likeness Score: -1.07

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