Basic information
- CAS
66827-37-0- Standard SMILES
O=NN(CCCl)C(=O)NC(C(=O)O)C1CCCCC1- InChIKey
MPCWIZAWGSZCIC-UHFFFAOYSA-N- Molecular formula
- C11H18ClN3O4
- Average molar mass
- 291.73 g/mol
- Monoisotopic mass
- 291.0985838
Names & identifiers
- Preferred name
- Acetic acid, 2-(3-(2-chloroethyl)-3-nitrosoureido)-2-cyclohexyl-
- IUPAC
- 2-[[2-chloroethyl(nitroso)carbamoyl]amino]-2-cyclohexylacetic acid
- English name
- 2-[3-(2-Chloroethyl)-3-nitrosoureido]-2-cyclohexylacetic acid
- Molecular formula
- C11H18ClN3O4
- Molecular weight
- 291.73
Names & synonyms
66827-37-0ACETIC ACID, 2-(3-(2-CHLOROETHYL)-3-NITROSOUREIDO)-2-CYCLOHEXYL-Acetic acid, 2-[3-(2-chloroethyl)-3-nitrosoureido]-2-cyclohexyl-RefChem:1075720NSC 2088342-(3-(2-Chloroethyl)-3-nitrosoureido)-2-cyclohexylacetic acid2-[[2-chloroethyl(nitroso)carbamoyl]amino]-2-cyclohexylacetic acidCyclohexaneacetic acid, .alpha.-[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]-CHEMBL12651DTXSID901384444NSC208834NSC-208834
Show more names
2-[3-(2-Chloroethyl)-3-nitrosoureido]-2-cyclohexylacetic acidCyclohexaneacetic acid, α-[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]-
DS-009643
Database identifiers
- CAS
66827-37-0- PubChem CID
- 48079
- DTXSID
DTXSID901384444- ChEMBL
CHEMBL12651- Nikkaji
- J85.215E
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 334
Experimental & physicochemical properties
LogP-0.63
Physicochemical properties
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 2.47 · 2.47±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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