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Nooglutyl
CAS: 112193-35-8 | C11H12N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112193-35-8
Molecular Formula:
C11H12N2O6
Molecular Mass:
268.22 g/mol
Names and Synonyms:
Nooglutyl
L-Glutamic acid, N-[(5-hydroxy-3-pyridinyl)carbonyl]-
N-[(5-Hydroxy-3-pyridinyl)carbonyl]-L-glutamic acid
Nooglutil
ONK 10
Nooglutyl
(S)-2-(5-Hydroxynicotinamido)pentanedioic acid
Identifiers:
SMILES:
O=C(O)CC[C@H](N=C(O)c1cncc(O)c1)C(=O)O
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
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.22 g/mol | CAS Common Chemistry |
| 268.225 g/mol | RDKit | |
| 268.069536104 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 |
| Nooglutyl | 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 |
| LogP | 0.40979999999999966 | RDKit |
| Molar Refractivity | 63.36120000000002 | RDKit |
