ISDA: 21KW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E2Y

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCCCC1

InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

InChI Key: XDTMQSROBMDMFD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H18 Cl N3 O2

Molecular weight: 247.722

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	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)/t8-,9+
InChIKey	InChI	1.06	FVLVBPDQNARYJU-DTORHVGOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CC[C@@H](CC1)NC(=O)N(CCCl)N=O
SMILES	CACTVS	3.385	C[CH]1CC[CH](CC1)NC(=O)N(CCCl)N=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1CCC(CC1)NC(=O)N(CCCl)N=O
SMILES	OpenEye OEToolkits	2.0.7	CC1CCC(CC1)NC(=O)N(CCCl)N=O

Chemical Database Mapping

Database	Reference ID
ZINC	ZINC000102955468