Ethyl 3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
Basic information
- CAS
883805-53-6- Standard SMILES
CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc3ccccc3c12- InChIKey
BNXQRRMUTYVDJP-UHFFFAOYSA-N- Molecular formula
- C22H16N2O5
- Average molar mass
- 388.4 g/mol
- Monoisotopic mass
- 388.10592162
Names & identifiers
- Preferred name
- Ethyl 3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
- IUPAC
- ethyl 3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
- English name
- Pyrrolo[2,1-a]isoquinoline-1-carboxylic acid, 3-(3-nitrobenzoyl)-, ethyl ester
- Molecular formula
- C22H16N2O5
- Molecular weight
- 388.37
Names & synonyms
ethyl 3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate883805-53-6Ethyl 3-(3-nitrobenzoyl)pyrrolo(2,1-a)isoquinoline-1-carboxylateRefChem:343171DTXSID001172816AKOS0244225303-(3-NITRO-BENZOYL)-PYRROLO(2,1-A)ISOQUINOLINE-1-CARBOXYLIC ACID ETHYL ESTERPyrrolo[2,1-a]isoquinoline-1-carboxylic acid, 3-(3-nitrobenzoyl)-, ethyl ester
Database identifiers
- CAS
883805-53-6- PubChem CID
- 4130042
- DTXSID
DTXSID001172816- EC Number
- 167-881-2
- Nikkaji
- J3.263.658F
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 93.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 648
Physicochemical properties
- Density
- 1.34 · 1.34±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…