2-(4-nitrophenyl)-2-oxoethyl 1H-benzotriazol-1-ylacetate
Basic information
- CAS
332383-69-4- Standard SMILES
O=C(Cn1nnc2ccccc21)OCC(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
SXRLXEONSCZADL-UHFFFAOYSA-N- Molecular formula
- C16H12N4O5
- Average molar mass
- 340.29 g/mol
- Monoisotopic mass
- 340.0807695
Names & identifiers
- Preferred name
- 2-(4-nitrophenyl)-2-oxoethyl 1H-benzotriazol-1-ylacetate
- IUPAC
- [2-(4-nitrophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
- English name
- [2-(4-nitrophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
- Molecular formula
- C16H12N4O5
- Molecular weight
- 340.29
Names & synonyms
Oprea1_5653702-(4-nitrophenyl)-2-oxoethyl 1H-benzotriazol-1-ylacetateSTK204892AKOS000520330SR-01000357754SR-01000357754-1Z568556022-(4-NITROPHENYL)-2-OXOETHYL 1H-1,2,3-BENZOTRIAZOL-1-YLACETATE2-(4-nitrophenyl)-2-oxoethyl 2-(1H-benzo[d][1,2,3]triazol-1-yl)acetate[2-(4-nitrophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate1H-Benzotriazole-1-acetic acid, 2-(4-nitrophenyl)-2-oxoethyl ester
Database identifiers
- CAS
332383-69-4- PubChem CID
- 839620
- EC Number
- 134-293-2
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 515
Physicochemical properties
- Boiling point
- 574.3 · 574.3±35.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 1.17 · 1.17±0.30(Predicted)
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Compound notes
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