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Molecule
Nooglutyl
CAS: 112193-35-8 · C11H12N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112193-35-8
- Molecular Formula
- C11H12N2O6
- Molecular Mass
- 268.22 g/mol
Identifiers
CAS Registry Number
112193-35-8
SMILES
O=C(O)CC[C@H](N=C(O)c1cncc(O)c1)C(=O)O
InChI Key
XFZGYOJFPGPYCS-QMMMGPOBSA-N
InChI
InChI=1S/C11H12N2O6/c14-7-3-6(4-12-5-7)10(17)13-8(11(18)19)1-2-9(15)16/h3-5,8,14H,1-2H2,(H,13,17)(H,15,16)(H,18,19)/t8-/m0/s1
Names and Synonyms
- Nooglutyl Synonym
- L-Glutamic acid, N-[(5-hydroxy-3-pyridinyl)carbonyl]- Synonym
- N-[(5-Hydroxy-3-pyridinyl)carbonyl]-L-glutamic acid Synonym
- Nooglutil Synonym
- ONK 10 Synonym
- Nooglutyl Synonym
- (S)-2-(5-Hydroxynicotinamido)pentanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.22 g/mol | CAS Common Chemistry |
| 268.225 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nooglutyl | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(NC(=O)C=1C=NC=C(O)C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2O6/c14-7-3-6(4-12-5-7)10(17)13-8(11(18)19)1-2-9(15)16/h3-5,8,14H,1-2H2,(H,13,17)(H,15,16)(H,18,19)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XFZGYOJFPGPYCS-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | Nooglutil | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 140.31 Ų | RDKit |
| 139.78 Ų | chempirical lib | |
| LogP | 0.40979999999999966 | RDKit |
| 0.4098 | RDKit | |
| Molar Refractivity | 63.36120000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 268.069536104 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 |
|---|
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 = 268.22 g/mol. Edit any field — others recompute live.
