ISDA: 9JV9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EDF

IUPAC Name: 2-chloranyl-3-(3-ethylphenoxy)-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 O3

Molecular weight: 292.718

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 20

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H13ClN2O3/c1-2-9-4-3-5-10(8-9)20-12-7-6-11(17(18)19)14(16)13(12)15/h3-8H,2,16H2,1H3
InChIKey	InChI	1.06	DAZMDYLJUGRYLF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1cccc(Oc2ccc(c(N)c2Cl)[N+]([O-])=O)c1
SMILES	CACTVS	3.385	CCc1cccc(Oc2ccc(c(N)c2Cl)[N+]([O-])=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1cccc(c1)Oc2ccc(c(c2Cl)N)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.7	CCc1cccc(c1)Oc2ccc(c(c2Cl)N)[N+](=O)[O-]