Basic information
- CAS
72781-99-8- Standard SMILES
O=NN(CCCl)C(=O)NCCc1cccc[n+]1[O-]- InChIKey
VBSODNNCLUFXBI-UHFFFAOYSA-N- Molecular formula
- C10H13ClN4O3
- Average molar mass
- 272.69 g/mol
- Monoisotopic mass
- 272.067618
Names & identifiers
- Preferred name
- Urea, N-(2-chloroethyl)-N-nitroso-N'-[2-(2-pyridinyl)ethyl]-, N-oxide
- IUPAC
- 1-(2-chloroethyl)-1-nitroso-3-[2-(1-oxidopyridin-1-ium-2-yl)ethyl]urea
Names & synonyms
MLS00311585272781-99-8NSC307754CHEMBL2133124DTXSID10316866Urea, N-(2-chloroethyl)-N-nitroso-N'-[2-(2-pyridinyl)ethyl]-, N-oxideNSC-307754SMR001831418N-(2-Chloroethyl)-N-nitroso-N'-[2-(1-oxo-1lambda~5~-pyridin-2-yl)ethyl]urea
Database identifiers
- CAS
72781-99-8- PubChem CID
- 328645
- DTXSID
DTXSID10316866- ChEMBL
CHEMBL2133124
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 87.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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