1-(2-Chloroethyl)-3-(2,6-dihydroxycyclohexyl)-1-nitrosourea
Basic information
- CAS
92605-80-6- Standard SMILES
O=NN(CCCl)C(=O)NC1C(O)CCCC1O- InChIKey
BQIFCAGMUAMYDV-UHFFFAOYSA-N- Molecular formula
- C9H16ClN3O4
- Average molar mass
- 265.69 g/mol
- Monoisotopic mass
- 265.0829337
Names & identifiers
- Preferred name
- 1-(2-Chloroethyl)-3-(2,6-dihydroxycyclohexyl)-1-nitrosourea
- IUPAC
- 1-(2-chloroethyl)-3-(2,6-dihydroxycyclohexyl)-1-nitrosourea
- English name
- 2-[[[(2-Chloroethyl)nitrosoamino]carbonyl]amino]-1,3-cyclohexanediol
- Molecular formula
- C9H16ClN3O4
- Molecular weight
- 265.69
Names & synonyms
1-(2-chloroethyl)-3-(2,6-dihydroxycyclohexyl)-1-nitrosoureaCHEMBL12565SCHEMBL29376469DB-301593DONUUrea, N-(2-chloroethyl)-N'-(2,6-dihydroxycyclohexyl)-N-nitroso-
Database identifiers
- CAS
92605-80-6- PubChem CID
- 99913
- ChEMBL
CHEMBL12565- Nikkaji
- J22.156B
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Density
- 1.58 · 1.58±0.1 g/cm3(Predicted)
- pka
- 9.86 · 9.86±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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