SID17388769

ID: ALA1599838

Cas Number: 122-04-3

PubChem CID: 8502

Product Number: N106144, Order Now?

Max Phase: Preclinical

Molecular Formula: C7H4ClNO3

Molecular Weight: 185.57

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H

Standard InChI Key:  SKDHHIUENRGTHK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.7787    1.3483    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -2.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   -2.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498    1.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -2.3642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   -1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   -0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2  5  1  0
  3  5  2  0
  4 12  2  0
  5  6  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  7 12  1  0
  8 10  1  0
  9 11  2  0
M  CHG  2   2  -1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA1599838

   4-Nitrobenzoyl chloride

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: 185.57

Molecular Weight (Monoisotopic): 184.9880

AlogP: 1.97

#Rotatable Bonds: 2

Polar Surface Area: 60.21

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.40

Np Likeness Score: -1.40

References

1. PubChem BioAssay data set, 

2. Sun Y, Li Z, Yan X, Wang L, Meng F.  (2009)  Study on the quantitative structuretoxicity relationships of benzoic acid derivatives in rats via oral LD50,  18  (9): [10.1007/s00044-009-9162-3]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays