Basic information
- CAS
80413-77-0- Standard SMILES
O=NN(C(=O)NC1CCC(O)CC1)C1CCC(O)CC1- InChIKey
SWKQVWNDLMALCD-UHFFFAOYSA-N- Molecular formula
- C13H23N3O4
- Average molar mass
- 285.34 g/mol
- Monoisotopic mass
- 285.16885622
Overview
RN given refers to (trans)-isomer; RN for cpd without isomeric designation not avail 7/90; has carbamoylating activity
Names & identifiers
- Preferred name
- N,N'-bis(4-hydroxycyclohexyl)-N'-nitrosourea
- IUPAC
- 1,3-bis(4-hydroxycyclohexyl)-1-nitrosourea
- English name
- N,N'-bis(4-hydroxycyclohexyl)-N'-nitrosourea
- Molecular formula
- C13H23N3O4
- Molecular weight
- 285.34
Names & synonyms
80413-77-0N,N'-Bis(4-hydroxycyclohexyl)-N'-nitrosoureaBHCNURefChem:1609521,3-Bis(4-hydroxycyclohexyl)-1-nitrosoureaNIOSH/YS2713000YS27130000Urea, 1,3-bis(4-hydroxycyclohexyl)-1-nitroso-N,N'-Bis(trans-4-hydroxycyclohexyl)-N'-nitrosoureaNSC 3057151,3-Bis(trans-4-hydroxycyclohexyl)-1-nitrosoureaSCHEMBL15658599
Show more names
Urea, N,N'-bis(4-hydroxycyclohexyl)-N-nitroso-, [trans(trans)]- (9CI)
SCHEMBL15658601DTXSID301001228NSC305715Urea, N,N'-bis(4-hydroxycyclohexyl)-N-nitroso-, (trans(trans))-NSC-305715N,N'-bis-(trans-4-hydroxycyclohexyl)-N'-nitrosoureaN,N'-Bis(4-hydroxycyclohexyl)-N-nitrosocarbamimidic acid
Database identifiers
- CAS
80413-77-0- PubChem CID
- 100473
- DTXSID
DTXSID301001228
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 337
Physicochemical properties
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 10.72 · 10.72±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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