ISDA: 8AQM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: O2O

IUPAC Name: 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1

InChI: InChI=1S/C20H14N2O2/c23-19(14-7-3-1-4-8-14)21-16-11-12-18-17(13-16)22-20(24-18)15-9-5-2-6-10-15/h1-13H,(H,21,23)

InChI Key: FDVPIOYDRRNLPY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H14 Cl N3 O4

Molecular weight: 407.807

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H14ClN3O4/c1-12-3-2-4-13(9-12)21-24-18-10-14(5-8-19(18)29-21)23-20(26)16-11-15(25(27)28)6-7-17(16)22/h2-11H,1H3,(H,23,26)
InChIKey	InChI	1.06	FTQBNTYNRDNARK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(c1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3n2
SMILES	CACTVS	3.385	Cc1cccc(c1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3n2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cccc(c1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccc(c1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	23760722
ZINC	ZINC000005174247