Basic information
- CAS
302573-70-2- Standard SMILES
COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cccnc1- InChIKey
KKVVHBHJHDOMJJ-SOFGYWHQSA-N- Molecular formula
- C15H12N2O5
- Average molar mass
- 300.27 g/mol
- Monoisotopic mass
- 300.07462149
Names & identifiers
- Preferred name
- Nicotinic acid 2-methoxy-4-(2-nitro-vinyl)-phenyl ester
- IUPAC
- [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate
Names & synonyms
MLS001211832Nicotinic acid 2-methoxy-4-(2-nitro-vinyl)-phenyl esterSMR0005163642-METHOXY-4-(2-NITROVINYL)PHENYL NICOTINATEOprea1_867210cid_718402CHEMBL1423567SCHEMBL16072472BDBM66727HMS2825O15[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylateAKOS000536842
Show more names
ST0302064-((1E)-2-nitrovinyl)-2-methoxyphenyl pyridine-3-carboxylatenicotinic acid [2-methoxy-4-[(E)-2-nitrovinyl]phenyl] ester3-pyridinecarboxylic acid [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] ester
Database identifiers
- CAS
302573-70-2- PubChem CID
- 718402
- ChEMBL
CHEMBL1423567- EC Number
- 144-520-7
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 94.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 421
Experimental & physicochemical properties
Solubility3.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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