N-cyclohexyl-2-nitroaniline

ID: ALA5194331

Cas Number: 6373-71-3

PubChem CID: 3101179

Max Phase: Preclinical

Molecular Formula: C12H16N2O2

Molecular Weight: 220.27

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccccc1NC1CCCCC1

Standard InChI:  InChI=1S/C12H16N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7H2

Standard InChI Key:  NENZSHGMDIEWOH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1437    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
  4  9  2  0
 10  9  1  0
 11 10  1  0
 11 12  1  0
 13 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
M  CHG  2   1  -1   2   1
M  END

Alternative Forms

1. Parent:

   

   ALA5194331

   N-cyclohexyl-2-nitroaniline

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 220.27

Molecular Weight (Monoisotopic): 220.1212

AlogP: 3.34

#Rotatable Bonds: 3

Polar Surface Area: 55.17

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.01

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.63

Np Likeness Score: -1.44

References

1. Rodriguez M, Kannangara A, Chlebowicz J, Akella R, He H, Tambar UK, Goldsmith EJ..  (2022)  Synthesis and Structural Characterization of Novel Trihalo-sulfone Inhibitors of WNK1.,  13  (10.0): [PMID:36262391] [10.1021/acsmedchemlett.2c00216]

Source

Source(1):

• Scientific Literature