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Molecule
Benserazide
CAS: 322-35-0 · C10H15N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 322-35-0
- Molecular Formula
- C10H15N3O5
- Molecular Mass
- 257.25 g/mol
Identifiers
CAS Registry Number
322-35-0
SMILES
NC(CO)C(O)=NNCc1ccc(O)c(O)c1O
InChI Key
BNQDCRGUHNALGH-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)
Names and Synonyms
- Benserazide Common Name
- Serine, 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide Synonym
- Serine, 2-(2,3,4-trihydroxybenzyl)hydrazide, DL- Synonym
- DL-Serine, 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide Synonym
- Serine, 2-(2,3,4-trihydroxybenzyl)hydrazide Synonym
- DL-Seryltrihydroxybenzylhydrazine Synonym
- N1-(DL-Seryl)-N2-(2,3,4-trihydroxybenzyl)hydrazine Synonym
- N-(DL-Seryl)-N′-(2,3,4-trihydroxybenzyl)hydrazine Synonym
- Benserazide Synonym
- Serazide Synonym
- 2-Amino-3-hydroxy-N′-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.25 g/mol | CAS Common Chemistry |
| 257.246 g/mol | RDKit | |
| Canonical SMILES | O=C(NNCC1=CC=C(O)C(O)=C1O)C(N)CO | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) | CAS Common Chemistry |
| InChI Key | InChIKey=BNQDCRGUHNALGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benserazide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 151.56 Ų | RDKit |
| LogP | -0.9158999999999997 | RDKit |
| -0.9159 | RDKit | |
| Molar Refractivity | 63.40110000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 257.10117058000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 257.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15N3O5.
