ISDA: 2CE2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XY2

IUPAC Name: N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2nonc2c1

InChI: InChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H

InChI Key: AWBOSXFRPFZLOP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H15 N5 O4

Molecular weight: 293.279

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 8

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide
OpenEye OEToolkits	1.5.0	N-methyl-N-[2-[methyl-(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1ccc(c2nonc12)N(CCN(C(=O)C)C)C
SMILES_CANONICAL	CACTVS	3.341	CN(CCN(C)c1ccc(c2nonc12)[N+]([O-])=O)C(C)=O
SMILES	CACTVS	3.341	CN(CCN(C)c1ccc(c2nonc12)[N+]([O-])=O)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(=O)N(C)CCN(C)c1ccc(c2c1non2)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)N(C)CCN(C)c1ccc(c2c1non2)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3
InChIKey	InChI	1.03	YSVJZZZGPPWEIC-UHFFFAOYSA-N

Chemical Database Mapping