Molecule ID: 5198

IUPAC Name: 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea

Description: The molecule is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group. It has a role as an antineoplastic agent, a carcinogenic agent and an alkylating agent. It is an organochlorine compound and a member of N-nitrosoureas.

SMILES: CC1CCC(N=C(O)N(CCCl)N=O)CC1

SELFIES: [C][C][C][C][C][Branch1][=C][N][=C][Branch1][C][O][N][Branch1][Ring2][C][C][Cl][N][=O][C][C][Ring1][#C]

InChI: InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)

Molecular Properties:
- Polar Surface Area: 61.8 Ų
- LogP: 3.3