Basic information
- CAS
61137-49-3- Standard SMILES
CC(=O)OCC1CCC(NC(=O)N(CCCl)N=O)CC1- InChIKey
GSUNXHODQPCMLL-UHFFFAOYSA-N- Molecular formula
- C12H20ClN3O4
- Average molar mass
- 305.76 g/mol
- Monoisotopic mass
- 305.1142338
Names & identifiers
- Preferred name
- Urea, N'-(4-((acetyloxy)methyl)cyclohexyl)-N-(2-
- IUPAC
- [4-[[2-chloroethyl(nitroso)carbamoyl]amino]cyclohexyl]methyl acetate
- English name
- [(1α,4β)-4-[3-(2-Chloroethyl)-3-nitrosoureido]cyclohexyl]acetic acid methyl ester
- Molecular formula
- C12H20ClN3O4
- Molecular weight
- 305.76
Names & synonyms
DTXSID00876984RefChem:1100810DTXCID601015068Urea, N'-(4-((acetyloxy)methyl)cyclohexyl)-N-(2-61137-49-3ACETIC ACID, (4-(3-(2-CHLOROETHYL)-3-NITROSOUREIDO)CYCLOHEXYL)METHYL ESTER, (E)-NSC-166549Urea, N'-(4-((acetyloxy)methyl)cyclohexyl)-N-(2-chloroethyl)-N-nitroso-, trans-Urea, N'-[4-[(acetyloxy)methyl]cyclohexyl]-N-(2-chloroethyl)-N-nitroso-, trans-NSC 166549BRN 3000330NSC166549
Show more names
Reaxys ID: 3000330Urea, N'-[trans-4-[(acetyloxy)methyl]cyclohexyl]-N-(2-chloroethyl)-N-nitroso-[(1α,4β)-4-[3-(2-Chloroethyl)-3-nitrosoureido]cyclohexyl]acetic acid methyl ester
B2ZYP3QG8Gtrans-1-(2-Chloroethyl)-3-(4-hydroxycyclohexylmethyl)-1-nitrosourea acetateUrea, 1-(2-chloroethyl)-3-(4-hydroxycyclohexylmethyl)-1-nitroso-, acetate (E)-CHEMBL12553CHEMBL3250445N'-[trans-4-[(Acetyloxy)methyl]cyclohexyl]-N-(2-chloroethyl)-N-nitrosourea[(1r,4r)-4-{[(2-Chloroethyl)(nitroso)carbamoyl]amino}cyclohexyl]methyl acetateNa(2)-[trans-4-[(Acetyloxy)methyl]cyclohexyl]-N-(2-chloroethyl)-N-nitrosourea
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 88.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 346
Experimental & physicochemical properties
LogP2.24
Physicochemical properties
- Density
- 1.363 · 1.363±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.721 · 10.721±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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