2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-, 7-nitro-8-quinolinyl ester
Basic information
- CAS
29002-23-1- Standard SMILES
O=C(/C=C/c1ccc2c(c1)OCO2)Oc1c([N+](=O)[O-])ccc2cccnc12- InChIKey
BYTFFCAAWQTQFM-XBXARRHUSA-N- Molecular formula
- C19H12N2O6
- Average molar mass
- 364.3 g/mol
- Monoisotopic mass
- 364.06953611
Names & identifiers
- Preferred name
- 2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-, 7-nitro-8-quinolinyl ester
- IUPAC
- (7-nitroquinolin-8-yl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
Names & synonyms
2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-, 7-nitro-8-quinolinyl ester29002-23-1RefChem:1064523BRN 15545787-Nitro-8-quinolinyl 3-(1,3-benzodioxol-5-yl)-2-propenoate
Database identifiers
- CAS
29002-23-1- PubChem CID
- 6444909
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 591
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