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Molecule
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
Identifiers
CAS Registry Number
991-42-4
SMILES
O=C1N=C(O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C12
InChI Key
DNTHHIVFNQZZRD-UHFFFAOYSA-N
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)
Names and Synonyms
- Norbormide Common Name
- 4,7-Methano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-5-(hydroxyphenyl-2-pyridinylmethyl)-8-(phenyl-2-pyridinylmethylene)- Synonym
- 5-Norbornene-2,3-dicarboximide, 5-(α-hydroxy-α-2-pyridylbenzyl)-7-(α-2-pyridylbenzylidene)- Synonym
- 3a,4,7,7a-Tetrahydro-5-(hydroxyphenyl-2-pyridinylmethyl)-8-(phenyl-2-pyridinylmethylene)-4,7-methano-1H-isoindole-1,3(2H)-dione Synonym
- McN 1025 Synonym
- S 6999 Synonym
- Compound S 6999 Synonym
- 5-[(α-hydroxy-α-2-pyridyl)benzyl]-7-[α-(2-pyridyl)benzyl]-5-norbornene-2,3-dicarboximide Synonym
- Norbormide Synonym
- Raticate Synonym
- 5-(α-Hydroxy-α-2-pyridylbenzyl)-7-(α-2-pyridylbenzylidene)-5-norbornene-2,3-dicarboximide Synonym
- Shoxin Synonym
- NSC 101316 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 511.58 g/mol | CAS Common Chemistry |
| 511.58100000000013 g/mol | RDKit | |
| 511.581 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 |
| 94.61 Ų | chempirical lib | |
| LogP | 5.129700000000004 | RDKit |
| 5.1297 | RDKit | |
| Molar Refractivity | 147.49259999999975 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1515 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 511.1895916600001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
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MW = 511.58 g/mol. Edit any field — others recompute live.
