Molecule ID: 3950

IUPAC Name: 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

Description: The molecule is an N-nitrosourea that is urea in which one of the nitrogens is substituted by a 2-chloroethyl group and by a nitroso group, while the other nitrogen is substituted by a cyclohexyl group. An alkylating antineoplastic agent, it is used in the treatment of brain tumours, lung cancer, malignant melanoma and other solid tumours. It has a role as an alkylating agent and an antineoplastic agent. It is a member of N-nitrosoureas and an organochlorine compound.

SMILES: O=NN(CCCl)C(O)=NC1CCCCC1

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

InChI: InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)

Molecular Properties:
- Polar Surface Area: 61.8 Ų
- LogP: 2.8