Acrylonitrile

ID: ALA445612

Chembl Id: CHEMBL445612

Cas Number: 107-13-1

PubChem CID: 7855

Product Number: A299303

Max Phase: Preclinical

Molecular Formula: C3H3N

Molecular Weight: 53.06

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Acrylonitrile | ACRYLONITRILE|2-Propenenitrile|107-13-1|Vinyl cyanide|Propenenitrile|Prop-2-enenitrile|Cyanoethylene|Fumigrain|Ventox|Carbacryl|Acritet|Acrylon|25014-41-9|Nitrile acrylique|Cyanure de vinyle|Acrylnitril|Miller's fumigrain|Acrylonitrile monomer|Akrylonitryl|Nitrile acrilico|Cianuro di vinile|Akrylonitril|Vinylkyanid|ENT 54|Propenitrile|Propenonitrile|TL 314|RCRA waste number U009|Caswell No. 010|Acrylsaeurenitril|NSC 6362|CCRIS 8|HSDB 176|UN 1093|UNII-MP1U0D42PE|EINECS 203-466-5|VShow More⌵

Canonical SMILES:  C=CC#N

Standard InChI:  InChI=1S/C3H3N/c1-2-3-4/h2H,1H2

Standard InChI Key:  NLHHRLWOUZZQLW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA445612

   ACRYLONITRILE

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: 53.06

Molecular Weight (Monoisotopic): 53.0265

AlogP: 0.70

#Rotatable Bonds: ┄

Polar Surface Area: 23.79

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.76

CX LogD: 0.76

Aromatic Rings: ┄

Heavy Atoms: 4

QED Weighted: 0.37

Np Likeness Score: 0.32

References

1. Rodríguez AM, Enriz RD, Santagata LN, Jáuregui EA, Pestchanker MJ, Giordano OS..  (1997)  Structure-cytoprotective activity relationship of simple molecules containing an alpha,beta-unsaturated carbonyl system.,  40  (12): [PMID:9191959] [10.1021/jm960280m]

2. Ghose AK, Crippen GM..  (1985)  Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors.,  28  (3): [PMID:3882967] [10.1021/jm00381a013]

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

6. Galbiati A, Zana A, Conti P..  (2020)  Covalent inhibitors of GAPDH: From unspecific warheads to selective compounds.,  207  [PMID:32898762] [10.1016/j.ejmech.2020.112740]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays