4-Acetoxy-3-methoxy-omega-nitrostyrene
Basic information
- CAS
22568-52-1- Standard SMILES
COc1cc(/C=C/[N+](=O)[O-])ccc1OC(C)=O- InChIKey
OTVNMEHTSLGKMY-AATRIKPKSA-N- Molecular formula
- C11H11NO5
- Average molar mass
- 237.21 g/mol
- Monoisotopic mass
- 237.06372245
Overview
substrate for assay of arylesterase activity ; RN given refers to cpd without isomeric designation
Names & identifiers
- Preferred name
- 4-Acetoxy-3-methoxy-omega-nitrostyrene
- IUPAC
- [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] acetate
Names & synonyms
4-Acetoxy-3-methoxy-omega-nitrostyreneRefChem:9122856622-95-3[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] acetatebeta-Nitro-3-methoxy-4-acetoxystyreneCHEMBL4763517Phenol, 2-methoxy-4-(2-nitroethenyl)-, 1-acetateNSC-5454422568-52-1Phenol, 2-methoxy-4-[(1E)-2-nitroethenyl]-, 1-acetateCCG-8472NSC54544
Show more names
NSC 54544W8PE6WFW7RDTXSID001213593BDBM50562855AKOS002969773PD169672BIM-0025764.P001[2-methoxy-4-[(E)-2-nitrovinyl]phenyl] acetate
Database identifiers
- CAS
22568-52-1、6622-95-3- PubChem CID
- 867201
- DTXSID
DTXSID001213593- ChEMBL
CHEMBL4763517- UNII
- W8PE6WFW7R
- EC Number
- 105-292-4
- Nikkaji
- J2.242.810A
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 309
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Related reactions
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Compound notes
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