ISDA: 9JW5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EDI

IUPAC Name: 3-(1,3-benzoxazol-6-yloxy)-2-chloranyl-6-nitro-aniline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccc3ncoc3c2)cc1

InChI: InChI=1S/C13H9NO2/c1-2-4-10(5-3-1)16-11-6-7-12-13(8-11)15-9-14-12/h1-9H

InChI Key: NGPNTQJSLHXRKB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H8 Cl N3 O4

Molecular weight: 305.673

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(1,3-benzoxazol-6-yloxy)-2-chloranyl-6-nitro-aniline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H8ClN3O4/c14-12-10(4-3-9(13(12)15)17(18)19)21-7-1-2-8-11(5-7)20-6-16-8/h1-6H,15H2
InChIKey	InChI	1.06	DCLAHIRHVFGOLD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1c(Cl)c(Oc2ccc3ncoc3c2)ccc1[N+]([O-])=O
SMILES	CACTVS	3.385	Nc1c(Cl)c(Oc2ccc3ncoc3c2)ccc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Oc3ccc(c(c3Cl)N)[N+](=O)[O-])ocn2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Oc3ccc(c(c3Cl)N)[N+](=O)[O-])ocn2