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Molecule
Dipropyl Isocinchomeronate
CAS: 136-45-8 · C13H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 136-45-8
- Molecular Formula
- C13H17NO4
- Molecular Mass
- 251.28 g/mol
Identifiers
CAS Registry Number
136-45-8
SMILES
CCCOC(=O)c1ccc(C(=O)OCCC)nc1
InChI Key
IITCWRFYJWUUPC-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3
Names and Synonyms
- Dipropyl Isocinchomeronate Common Name
- MGK Repellent 326 Synonym
- MGK-R 326 Synonym
- MGK 326 Synonym
- Repel 333 Synonym
- ENT 17595 Synonym
- NSC 22364 Synonym
- Quyingding Synonym
- 2,5-Pyridinedicarboxylic acid, 2,5-dipropyl ester Synonym
- 2,5-Pyridinedicarboxylic acid, dipropyl ester Synonym
- R 326 Synonym
- Dipropyl isocinchomeronate Synonym
- Di-n-propyl isocinchomeronate Synonym
- Di-n-propyl 2,5-pyridinedicarboxylate Synonym
- Dipropyl 2,5-pyridinedicarboxylate Synonym
- Isocinchomeronic acid dipropyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.28 g/mol | CAS Common Chemistry |
| 251.28199999999993 g/mol | RDKit | |
| 251.282 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC)C1=NC=C(C=C1)C(=O)OCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IITCWRFYJWUUPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dipropyl isocinchomeronate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.49000000000001 Ų | RDKit |
| 65.49 Ų | RDKit | |
| 64.96 Ų | chempirical lib | |
| LogP | 2.2152000000000003 | RDKit |
| 2.2152 | RDKit | |
| Molar Refractivity | 65.38400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 251.115758024 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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| 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 = 251.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO4.
