ISDA: 30TU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J7U

IUPAC Name: 5-chloranyl-~{N}-(2-methoxyethoxyphosphonoyl)-2-methyl-aniline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H15 Cl N O3 P

Molecular weight: 263.658

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-chloranyl-~{N}-(2-methoxyethoxyphosphonoyl)-2-methyl-aniline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H15ClNO3P/c1-8-3-4-9(11)7-10(8)12-16(13)15-6-5-14-2/h3-4,7,16H,5-6H2,1-2H3,(H,12,13)
InChIKey	InChI	1.06	GLZNDKWMDKCKMG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCO[P@H](=O)Nc1cc(Cl)ccc1C
SMILES	CACTVS	3.385	COCCO[PH](=O)Nc1cc(Cl)ccc1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1N[P@@H](=O)OCCOC)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1NP(=O)OCCOC)Cl