1-nitro-2-(m-tolyloxy)benzene

ID: ALA2270126

Cas Number: 54495-62-4

PubChem CID: 12060792

Max Phase: Preclinical

Molecular Formula: C13H11NO3

Molecular Weight: 229.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(Oc2ccccc2[N+](=O)[O-])c1

Standard InChI:  InChI=1S/C13H11NO3/c1-10-5-4-6-11(9-10)17-13-8-3-2-7-12(13)14(15)16/h2-9H,1H3

Standard InChI Key:  WOAVWBGOVFKQMD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   17.1018  -18.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1007  -18.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8087  -19.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5184  -18.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5155  -18.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8069  -17.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2217  -17.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9310  -18.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9307  -18.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6391  -19.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3463  -18.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3405  -18.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6316  -17.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6249  -16.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9135  -16.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3289  -16.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3940  -17.6605    0.0000 C   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
 13 14  1  0
  1 17  1  0
M  CHG  2  14   1  16  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2270126

   1-(3-Methylphenoxy)-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: 229.24

Molecular Weight (Monoisotopic): 229.0739

AlogP: 3.70

#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: 3.93

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: -1.46

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