ISDA: 9JV5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EDE

IUPAC Name: 2-chloranyl-3-(2,3-dihydro-1~{H}-inden-5-yloxy)-6-nitro-aniline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccc3c(c2)CCC3)cc1

InChI: InChI=1S/C15H14O/c1-2-7-14(8-3-1)16-15-10-9-12-5-4-6-13(12)11-15/h1-3,7-11H,4-6H2

InChI Key: ABBXLIATSQBDNG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H13 Cl N2 O3

Molecular weight: 304.728

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-chloranyl-3-(2,3-dihydro-1~{H}-inden-5-yloxy)-6-nitro-aniline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H13ClN2O3/c16-14-13(7-6-12(15(14)17)18(19)20)21-11-5-4-9-2-1-3-10(9)8-11/h4-8H,1-3,17H2
InChIKey	InChI	1.06	NFBQKWUHWFXWRA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1c(Cl)c(Oc2ccc3CCCc3c2)ccc1[N+]([O-])=O
SMILES	CACTVS	3.385	Nc1c(Cl)c(Oc2ccc3CCCc3c2)ccc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Oc3ccc(c(c3Cl)N)[N+](=O)[O-])CCC2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Oc3ccc(c(c3Cl)N)[N+](=O)[O-])CCC2