Isopropyl 3-(3,3-dimethyltriazeno)-p-toluate
Basic information
- CAS
76765-22-5- Standard SMILES
Cc1ccc(C(=O)OC(C)C)cc1N=NN(C)C- InChIKey
NIVIIISQCOCKFV-UHFFFAOYSA-N- Molecular formula
- C13H19N3O2
- Average molar mass
- 249.31 g/mol
- Monoisotopic mass
- 249.14772686
Names & identifiers
- Preferred name
- Isopropyl 3-(3,3-dimethyltriazeno)-p-toluate
- IUPAC
- propan-2-yl 3-(dimethylaminodiazenyl)-4-methylbenzoate
Names & synonyms
NSC651336Isopropyl 3-(3,3-dimethyltriazeno)-p-toluateIsopropyl 3-(3,3-dimethyl-1-triazenyl)-4-methylbenzoate76765-22-5p-Toluic acid, 3-(3,3-dimethyltriazeno)-, isopropyl esterBenzoic acid, 3-(3,3-dimethyl-1-triazenyl)-4-methyl-, 1-methylethyl esterCHEMBL2006142NSC-651336NCI60_017930isopropyl 3-[(E)-dimethylaminoazo]-4-methyl-benzoate
Database identifiers
- CAS
76765-22-5- PubChem CID
- 374076
- ChEMBL
CHEMBL2006142
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 54.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 303
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