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Molecule
2-Methyl Bicyclo[2.2.1]Hept-5-Ene-2,3-Dicarboxylate
CAS: 36897-94-6 · C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36897-94-6
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
36897-94-6
SMILES
COC(=O)C1C2C=CC(C2)C1C(=O)O
InChI Key
JYZKYCYHXBQTCY-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-8H,4H2,1H3,(H,11,12)
Names and Synonyms
- 2-Methyl Bicyclo[2.2.1]Hept-5-Ene-2,3-Dicarboxylate Systematic Name
- Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 2-methyl ester Synonym
- Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, monomethyl ester Synonym
- 5-Norbornene-2,3-dicarboxylic acid, methyl ester Synonym
- 2-Methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate Synonym
- Methyl 5-norbornene-2,3-dicarboxylate Synonym
- 5-Norbornene-2,3-dicarboxylic acid monomethyl ester Synonym
- Nadic acid monomethyl ester Synonym
- NSC 168053 Synonym
- 3-Methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.20199999999997 g/mol | RDKit | |
| 196.202 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1C2C=CC(C2)C1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-8H,4H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JYZKYCYHXBQTCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 0.6822999999999999 | RDKit |
| 0.6823 | RDKit | |
| Molar Refractivity | 47.368800000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 196.073558864 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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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 = 196.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
