Basic information
- CAS
40590-65-6- Standard SMILES
CC(=O)Nc1c(I)c(CC(N)=O)c(I)c(C(=O)O)c1I- InChIKey
NDQMXNVDCKNYTF-UHFFFAOYSA-N- Molecular formula
- C11H9I3N2O4
- Average molar mass
- 613.91 g/mol
- Monoisotopic mass
- 613.7696
Names & identifiers
- Preferred name
- Benzoic acid, 3-acetamido-5-(carbamoylmethyl)-2,4,6-triiodo-
- IUPAC
- 3-acetamido-5-(2-amino-2-oxoethyl)-2,4,6-triiodobenzoic acid
- English name
- 3-(Acetylamino)-5-(2-amino-2-oxoethyl)-2,4,6-triiodobenzoic acid
- Molecular formula
- C11H9I3N2O4
- Molecular weight
- 613.91
Names & synonyms
BRN 277117040590-65-6BENZOIC ACID, 3-ACETAMIDO-5-(CARBAMOYLMETHYL)-2,4,6-TRIIODO-Acetanilide, 5-carbamoylmethyl-3-carboxy-2,4,6-triiodo-DTXSID50193597RefChem:327174DTXCID901160883-acetamido-5-(2-amino-2-oxoethyl)-2,4,6-triiodobenzoic acid3-(Acetylamino)-5-(2-amino-2-oxoethyl)-2,4,6-triiodobenzoic acidBenzoic acid, 3-(acetylamino)-5-(2-amino-2-oxoethyl)-2,4,6-triiodo-
Database identifiers
- CAS
40590-65-6- PubChem CID
- 38528
- DTXSID
DTXSID50193597- Nikkaji
- J41.223F
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 420
Physicochemical properties
- Boiling point
- 672.6 · 672.6±55.0 °C(Predicted)
- Density
- 2.613 · 2.613±0.06 g/cm3(Predicted)
- pka
- 1.07 · 1.07±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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