Basic information
- CAS
739-52-6- Standard SMILES
COC(=O)c1c(I)c(CNC(C)=O)c(I)c(NC(C)=O)c1I- InChIKey
QFMJCLURWFGWEE-UHFFFAOYSA-N- Molecular formula
- C13H13I3N2O4
- Average molar mass
- 641.97 g/mol
- Monoisotopic mass
- 641.8009
Names & identifiers
- Preferred name
- Benzoic acid, 3-acetamido-5-acetamidomethyl-2,4,6-triiodo-, methyl ester
- IUPAC
- methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
Names & synonyms
BRN 2776128B 15570BENZOIC ACID, 3-ACETAMIDO-5-ACETAMIDOMETHYL-2,4,6-TRIIODO-, METHYL ESTER739-52-6DTXSID102244773-Acetamido-5-acetamidomethyl-2,4,6-triiodobenzoic acid methyl esterRefChem:327178DTXCID10146968methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
Database identifiers
- CAS
739-52-6- PubChem CID
- 12923
- DTXSID
DTXSID10224477- Nikkaji
- J71.596D
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 84.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 449
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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