1-nitro-2-phenoxybenzene

ID: ALA2270123

Cas Number: 2216-12-8

PubChem CID: 16661

Product Number: N693624, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H9NO3

Molecular Weight: 215.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccccc1Oc1ccccc1

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

Standard InChI Key:  VNHGETRQQSYUGZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   15.4303  -13.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4291  -14.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1372  -14.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8469  -14.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8440  -13.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1354  -13.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5502  -13.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594  -13.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2592  -14.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9676  -14.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6747  -14.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6690  -13.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9600  -13.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1314  -12.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4225  -11.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8379  -11.8742    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
  6 14  1  0
M  CHG  2  14   1  16  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2270123

   2-Nitrophenyl phenyl 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: -1.20

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