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Formylglycine
CAS: 2491-15-8 | C3H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2491-15-8
Molecular Formula:
C3H5NO3
Molecular Weight:
103.07699999999998 g/mol
Names and Synonyms:
Formylglycine
Glycine, N-formyl-
N-Formylglycine
Formylglycine
(Formylamino)acetic acid
NSC 15826
2-Formamidoacetic acid
2-[(Hydroxymethylidene)amino]acetic acid
Identifiers:
SMILES:
O=C(O)CN=CO
InChI:
InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.07699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.02694302 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.34270000000000006 | RDKit |
| molecular_mass | 103.08 g/mol | Legacy Database |
| cas-boiling-point | 94 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=CNCC(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=UGJBHEZMOKVTIM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 91 °C None | Legacy Database |
| cas-name | Formylglycine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.623599999999993 | RDKit |
