Basic information
- CAS
79955-38-7- Standard SMILES
O=NN(CCCl)C(=O)NCCC(=O)O- InChIKey
FPGDVNUVVGJFDT-UHFFFAOYSA-N- Molecular formula
- C6H10ClN3O4
- Average molar mass
- 223.61 g/mol
- Monoisotopic mass
- 223.03598348
Names & identifiers
- Preferred name
- beta-Alanine, N-((2-chloroethyl)nitrosocarbamoyl)-
- IUPAC
- 3-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoic acid
Names & synonyms
beta-Alanine, N-((2-chloroethyl)nitrosocarbamoyl)-79955-38-7BRN 5537738N-((2-Chloroethyl)nitrosocarbamoyl)-beta-alanineNSC 356543beta-Alanine, N-(((2-chloroethyl)nitrosoamino)carbonyl)-DTXSID20229973RefChem:328905DTXCID70152464NSC-356543NSC3565433-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoic acid
Show more names
MMW4N8C2CT1-(2-Chloroethyl)-1-nitroso-3-(2-carboxyethyl)-ureaN-[(2-chloroethyl)(nitroso)carbamoyl]-beta-alanineN-[[(2-Chloroethyl)nitrosoamino]carbonyl]-beta-alanine
Database identifiers
- CAS
79955-38-7- PubChem CID
- 100737
- DTXSID
DTXSID20229973- UNII
- MMW4N8C2CT
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 223
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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