ISDA: 9Y60

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CSP

IUPAC Name: (6R)-6-(3,5-dichlorophenyl)morpholin-3-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CO[C@H](c2ccccc2)CN1

InChI: InChI=1S/C10H11NO2/c12-10-7-13-9(6-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m0/s1

InChI Key: RTQVWPLQBMKYGK-VIFPVBQESA-N

Physiochemical Descriptor:

Formula: C10 H9 Cl2 N O2

Molecular weight: 246.090

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(6R)-6-(3,5-dichlorophenyl)morpholin-3-one
OpenEye OEToolkits	3.1.0.0	(6~{R})-6-[3,5-bis(chloranyl)phenyl]morpholin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NCC(OC1)c1cc(Cl)cc(Cl)c1
InChI	InChI	1.06	InChI=1S/C10H9Cl2NO2/c11-7-1-6(2-8(12)3-7)9-4-13-10(14)5-15-9/h1-3,9H,4-5H2,(H,13,14)/t9-/m0/s1
InChIKey	InChI	1.06	CPHQGJPWIFPPTQ-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(Cl)cc(c1)[C@@H]2CNC(=O)CO2
SMILES	CACTVS	3.385	Clc1cc(Cl)cc(c1)[CH]2CNC(=O)CO2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(cc(cc1Cl)Cl)[C@@H]2CNC(=O)CO2
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(cc(cc1Cl)Cl)C2CNC(=O)CO2

Chemical Database Mapping

Database	Reference ID
PubChem	97413958