Basic information
- CAS
114560-31-5- Standard SMILES
CC(=O)OC/C=C/c1c(COC(C)=O)c2c(n1C)C(=O)C=C(N1CC1)C2=O- InChIKey
BXFPCECXYGHUEL-SNAWJCMRSA-N- Molecular formula
- C19H20N2O6
- Average molar mass
- 372.4 g/mol
- Monoisotopic mass
- 372.13213636
Names & identifiers
- Preferred name
- [(E)-3-[3-(acetyloxymethyl)-5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-2-yl]prop-2-enyl] acetate
- IUPAC
- [(E)-3-[3-(acetyloxymethyl)-5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-2-yl]prop-2-enyl] acetate
- English name
- [(E)-3-[3-(acetyloxymethyl)-5-aziridin-1-yl-1-methyl-4,7-dioxo-indol-2-yl]prop-2-enyl] acetate
- Molecular formula
- C19H20N2O6
- Molecular weight
- 372.37
Names & synonyms
114560-31-5[(E)-3-[3-(acetyloxymethyl)-5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-2-yl]prop-2-enyl] acetateSCHEMBL29824616[(E)-3-[3-(acetyloxymethyl)-5-aziridin-1-yl-1-methyl-4,7-dioxo-indol-2-yl]prop-2-enyl] acetate1H-Indole-4,7-dione, 3-((acetyloxy)methyl)-2-(3-(acetyloxy)-1-propenyl)-5-(1-aziridinyl)-1-methyl-, (E)-1H-Indole-4,7-dione, 3-[(acetyloxy)methyl]-2-[(1E)-3-(acetyloxy)-1-propen-1-yl]-5-(1-aziridinyl)-1-methyl-
Database identifiers
- CAS
114560-31-5- PubChem CID
- 6440147
- Nikkaji
- J794.931F
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 94.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 724
Physicochemical properties
- Boiling point
- 595.4 · 595.4±50.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 0.36 · 0.36±0.20(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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