Basic information
- Standard SMILES
COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1O- InChIKey
ARRUYERCLLVCNV-FNORWQNLSA-N- Molecular formula
- C14H17NO7
- Average molar mass
- 311.29 g/mol
Names & identifiers
- Preferred name
- (E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid 4-nitrooxybutyl ester
- IUPAC
- 4-nitrooxybutyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Names & synonyms
NCX-2057SCHEMBL2880951CHEMBL2088771ARRUYERCLLVCNV-FNORWQNLSA-NGLXC-03409(E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid 4-nitrooxybutyl ester3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid 4-(nitrooxy)butyl ester(E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid 4-(nitrooxy)butyl ester475561-36-5
Database identifiers
- PubChem CID
- 9796743
- ChEMBL
CHEMBL2088771- Nikkaji
- J2.042.298J、J3.005.605A
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 380
Related reactions
1 records
Compound notes
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