Basic information
- CAS
77113-53-2- Standard SMILES
O=NN(CCCl)C(=O)NCc1ccc2c(c1)OCO2- InChIKey
ZOXRWVMBXBSCOM-UHFFFAOYSA-N- Molecular formula
- C11H12ClN3O4
- Average molar mass
- 285.68 g/mol
- Monoisotopic mass
- 285.0516336
Names & identifiers
- Preferred name
- N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea
- IUPAC
- 3-(1,3-benzodioxol-5-ylmethyl)-1-(2-chloroethyl)-1-nitrosourea
Names & synonyms
77113-53-2NSC356531DTXSID50320225N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosoureaNSC-3565311-(2-chloroethyl)-1-nitroso-3-(3,4-methylenedioxybenzyl) urea
Database identifiers
- CAS
77113-53-2- PubChem CID
- 337674
- DTXSID
DTXSID50320225
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 80.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 331
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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