ISDA: 6R0S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JOH

IUPAC Name: 2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-4-nitro-isoindole-1,3-dione

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1

InChI: InChI=1S/C12H8N2O4/c15-9-5-8(10(16)13-9)14-11(17)6-3-1-2-4-7(6)12(14)18/h1-4,8H,5H2,(H,13,15,16)/t8-/m0/s1

InChI Key: VSNMIAXOGBPRIQ-QMMMGPOBSA-N

Physiochemical Descriptor:

Formula: C12 H7 N3 O6

Molecular weight: 289.200

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-4-nitro-isoindole-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C12H7N3O6/c16-8-4-7(10(17)13-8)14-11(18)5-2-1-3-6(15(20)21)9(5)12(14)19/h1-3,7H,4H2,(H,13,16,17)/t7-/m0/s1
InChIKey	InChI	1.03	NSOHSQDNWATGPD-ZETCQYMHSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1cccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c12
SMILES	CACTVS	3.385	[O-][N+](=O)c1cccc2C(=O)N([CH]3CC(=O)NC3=O)C(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)[C@H]3CC(=O)NC3=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)C3CC(=O)NC3=O

Chemical Database Mapping

Database	Reference ID
PubChem	130431699
SureChEMBL	SCHEMBL19359185