Basic information
- CAS
2961-87-7- Standard SMILES
O=C(Oc1c(I)ccccc1=O)c1ccc([N+](=O)[O-])cc1- InChIKey
IDYYUTZSVVKPAW-UHFFFAOYSA-N- Molecular formula
- C14H8INO5
- Average molar mass
- 397.12 g/mol
- Monoisotopic mass
- 396.94472
Names & identifiers
- Preferred name
- 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate
- IUPAC
- (2-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) 4-nitrobenzoate
- English name
- 2,4,6-CYCLOHEPTATRIEN-1-ONE, 2-HYDROXY-3-IODO-, p-NITROBENZOATE
- Molecular weight
- 0
Names & synonyms
2961-87-72,4,6-CYCLOHEPTATRIEN-1-ONE, 2-HYDROXY-3-IODO-, p-NITROBENZOATEI0MHR2XFA0NSC 85776BRN 2001865UNII-I0MHR2XFA0NSC-857762-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoateDTXSID10183797RefChem:197789DTXCID50106288NSC85776
Show more names
2-Iodo-7-oxo-1,3,5-cycloheptatrien-1-yl=p-nitrobenzoate
CHEMBL19930512-iodo-7-oxocyclohepta-1,3,5-trien-1-yl 4-nitrobenzoateWLN: L7VJ BOVR DNW& CI2-Hydroxy-3-iodo-2,6-cycloheptatrien-1-one p-nitrobenzoate2,6-Cycloheptatrien-1-one, 2-hydroxy-3-iodo-, p-nitrobenzoate
Database identifiers
- CAS
2961-87-7- PubChem CID
- 18074
- DTXSID
DTXSID10183797- ChEMBL
CHEMBL1993051- UNII
- I0MHR2XFA0
- Nikkaji
- J48.602G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 89.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 550
Physicochemical properties
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 MHR2XFA0 · I0MHR2XFA0
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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