ISDA: 9JSC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EC2

IUPAC Name: 2-chloranyl-3-(4-ethoxyphenoxy)-6-nitro-aniline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccccc2)cc1

InChI: InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

InChI Key: USIUVYZYUHIAEV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H13 Cl N2 O4

Molecular weight: 308.717

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-chloranyl-3-(4-ethoxyphenoxy)-6-nitro-aniline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H13ClN2O4/c1-2-20-9-3-5-10(6-4-9)21-12-8-7-11(17(18)19)14(16)13(12)15/h3-8H,2,16H2,1H3
InChIKey	InChI	1.06	XYAAULHPCLPUBP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc(Oc2ccc(c(N)c2Cl)[N](=O)=O)cc1
SMILES	CACTVS	3.385	CCOc1ccc(Oc2ccc(c(N)c2Cl)[N](=O)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1ccc(cc1)Oc2ccc(c(c2Cl)N)N(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCOc1ccc(cc1)Oc2ccc(c(c2Cl)N)N(=O)=O