Marvin  02100916402D          

  6  5  0  0  0  0            999 V2000
    0.6482    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
> <ID>
CHEBI:51889

> <NAME>
cyanoacetic acid

> <DEFINITION>
A monocarboxylic acid that consists of acetic acid bearing a cyano substituent.

> <STAR>
3

> <SYNONYM>
Malonic mononitrile; Malonic acid mononitrile; cyanoethanoic acid; Cyanessigsaeure; Acide cyanacetique

> <IUPAC_NAME>
cyanoacetic acid

> <FORMULA>
C3H3NO2

> <MASS>
85.06146

> <MONOISOTOPIC_MASS>
85.01638

> <CHARGE>
0

> <SMILES>
OC(=O)CC#N

> <INCHI>
InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)

> <INCHIKEY>
MLIREBYILWEBDM-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
372-09-8

> <REAXYS_REGISTRY_NUMBER>
506325

> <CHEMIDPLUS>
372-09-8

> <NIST_CHEMISTRY_WEBBOOK>
372-09-8

> <PUBMED_CITATION>
21247203

$$$$