2-iodo-N-phenylacetamide

ID: ALA5191231

Cas Number: 7212-28-4

PubChem CID: 11207703

Product Number: I725703, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H8INO

Molecular Weight: 261.06

Names and Identifiers

Canonical SMILES:  O=C(CI)Nc1ccccc1

Standard InChI:  InChI=1S/C8H8INO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)

Standard InChI Key:  YXNAWCUIZOCJNG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.0719   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.0621    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5191231

   2-Iodo-N-phenylacetamide

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: 261.06

Molecular Weight (Monoisotopic): 260.9651

AlogP: 2.06

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.72

CX Basic pKa: ┄

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.64

Np Likeness Score: -1.32

References

1. Kim HJ, Jung H, Kim S, Seo JK, Kee JM..  (2022)  Identification of a Target Site for Covalent Inhibition of Protein Phosphohistidine Phosphatase 1.,  13  (12.0): [PMID:36518699] [10.1021/acsmedchemlett.2c00450]

Source

Source(1):

• Scientific Literature