1-(2-Chloroethyl)-3-(3-nitrophenyl)-1-nitrosourea
Basic information
- CAS
13991-77-0- Standard SMILES
O=NN(CCCl)C(=O)Nc1cccc([N+](=O)[O-])c1- InChIKey
HPWSFEKAKFOHFF-UHFFFAOYSA-N- Molecular formula
- C9H9ClN4O4
- Average molar mass
- 272.64 g/mol
- Monoisotopic mass
- 272.0312325
Names & identifiers
- Preferred name
- 1-(2-Chloroethyl)-3-(3-nitrophenyl)-1-nitrosourea
- IUPAC
- 1-(2-chloroethyl)-3-(3-nitrophenyl)-1-nitrosourea
Names & synonyms
13991-77-01-(2-chloroethyl)-3-(3-nitrophenyl)-1-nitrosoureaNSC88105Urea, 1-(2-chloroethyl)-3-(m-nitrophenyl)-1-nitroso-DTXSID40293257NSC-88105N-(2-Chloroethyl)-N'-(3-nitrophenyl)-N-nitrosourea
Database identifiers
- CAS
13991-77-0- PubChem CID
- 258798
- DTXSID
DTXSID40293257
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 322
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Compound notes
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