ISDA: 9JW4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EDH

IUPAC Name: 3-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]oxy]-2-chloranyl-6-nitro-aniline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccc3c(c2)OCO3)cc1

InChI: InChI=1S/C13H10O3/c1-2-4-10(5-3-1)16-11-6-7-12-13(8-11)15-9-14-12/h1-8H,9H2

InChI Key: NNWJOEBRWLHOEF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H7 Cl F2 N2 O5

Molecular weight: 344.655

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]oxy]-2-chloranyl-6-nitro-aniline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H7ClF2N2O5/c14-11-9(4-2-7(12(11)17)18(19)20)21-6-1-3-8-10(5-6)23-13(15,16)22-8/h1-5H,17H2
InChIKey	InChI	1.06	YWWZLVPEVZGYJK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1c(Cl)c(Oc2ccc3OC(F)(F)Oc3c2)ccc1[N+]([O-])=O
SMILES	CACTVS	3.385	Nc1c(Cl)c(Oc2ccc3OC(F)(F)Oc3c2)ccc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Oc3ccc(c(c3Cl)N)[N+](=O)[O-])OC(O2)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Oc3ccc(c(c3Cl)N)[N+](=O)[O-])OC(O2)(F)F