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Norbormide
CAS: 991-42-4 | C33H25N3O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
991-42-4
Molecular Formula:
C33H25N3O3
Molecular Mass:
511.58 g/mol
Names and Synonyms:
Norbormide
4,7-Methano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-5-(hydroxyphenyl-2-pyridinylmethyl)-8-(phenyl-2-pyridinylmethylene)-
5-Norbornene-2,3-dicarboximide, 5-(α-hydroxy-α-2-pyridylbenzyl)-7-(α-2-pyridylbenzylidene)-
3a,4,7,7a-Tetrahydro-5-(hydroxyphenyl-2-pyridinylmethyl)-8-(phenyl-2-pyridinylmethylene)-4,7-methano-1H-isoindole-1,3(2H)-dione
McN 1025
S 6999
Compound S 6999
5-[(α-hydroxy-α-2-pyridyl)benzyl]-7-[α-(2-pyridyl)benzyl]-5-norbornene-2,3-dicarboximide
Norbormide
Raticate
5-(α-Hydroxy-α-2-pyridylbenzyl)-7-(α-2-pyridylbenzylidene)-5-norbornene-2,3-dicarboximide
Shoxin
NSC 101316
Identifiers:
SMILES:
O=C1N=C(O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C12
InChI:
InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)
Key Properties
Melting Point
190-198 °C
CAS Common Chemistry
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 | 511.58 g/mol | CAS Common Chemistry |
| 511.58100000000013 g/mol | RDKit | |
| 511.1895916600001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Norbormide | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C2C3C(=CC(C3=C(C4=NC=CC=C4)C=5C=CC=CC5)C12)C(O)(C6=NC=CC=C6)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38) | CAS Common Chemistry |
| InChI Key | InChIKey=DNTHHIVFNQZZRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-198 °C | CAS Common Chemistry |
| Name | Norbormide | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 95.67 Ų | RDKit |
| LogP | 5.129700000000004 | RDKit |
| Molar Refractivity | 147.49259999999975 | RDKit |
