SID24804254

ID: ALA1499951

Cas Number: 79966-13-5

PubChem CID: 701939

Max Phase: Preclinical

Molecular Formula: C10H7ClN2O3

Molecular Weight: 238.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21

Standard InChI:  InChI=1S/C10H7ClN2O3/c1-12-7-5-3-2-4-6(7)8(11)9(10(12)14)13(15)16/h2-5H,1H3

Standard InChI Key:  KPDOVJBEKCRATD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.7003   -1.6505    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -0.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -1.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    0.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -0.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  2 11  2  0
  3  6  1  0
  4  6  2  0
  5 10  1  0
  5 11  1  0
  5 14  1  0
  6  7  1  0
  7  9  2  0
  7 11  1  0
  8  9  1  0
  8 10  1  0
  8 12  2  0
 10 13  2  0
 12 15  1  0
 13 16  1  0
 15 16  2  0
M  CHG  2   3  -1   6   1
M  END

Alternative Forms

1. Parent:

   

   ALA1499951

   4-Chloro-1-methyl-3-nitroquinolin-2(1h)-one

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: 238.63

Molecular Weight (Monoisotopic): 238.0145

AlogP: 2.10

#Rotatable Bonds: 1

Polar Surface Area: 65.14

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.39

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.56

Np Likeness Score: -0.90

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays