ISDA: 3R7E

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: X88

IUPAC Name: 5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(NCc2cnccn2)cc1

InChI: InChI=1S/C11H11N3/c1-2-4-10(5-3-1)14-9-11-8-12-6-7-13-11/h1-8,14H,9H2

InChI Key: OWYNAHIWKLENNJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H11 N5 O3

Molecular weight: 273.247

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide
OpenEye OEToolkits	1.7.0	5-nitro-2-(pyrazin-2-ylmethylamino)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c2ccc(NCc1nccnc1)c(C(=O)N)c2
SMILES_CANONICAL	CACTVS	3.370	NC(=O)c1cc(ccc1NCc2cnccn2)[N+]([O-])=O
SMILES	CACTVS	3.370	NC(=O)c1cc(ccc1NCc2cnccn2)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cnccn2
SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cnccn2
InChI	InChI	1.03	InChI=1S/C12H11N5O3/c13-12(18)10-5-9(17(19)20)1-2-11(10)16-7-8-6-14-3-4-15-8/h1-6,16H,7H2,(H2,13,18)
InChIKey	InChI	1.03	PNGOOMNEARANOE-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	25161453