ISDA: 31GL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J91

IUPAC Name: Diethyl toluene-2,4-dicarbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H18 N2 O4

Molecular weight: 266.293

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	ethyl ~{N}-[3-(ethoxycarbonylamino)-4-methyl-phenyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17)
InChIKey	InChI	1.06	PHYURWGMBQTCSY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)Nc1ccc(C)c(NC(=O)OCC)c1
SMILES	CACTVS	3.385	CCOC(=O)Nc1ccc(C)c(NC(=O)OCC)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC(=O)Nc1ccc(c(c1)NC(=O)OCC)C
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)Nc1ccc(c(c1)NC(=O)OCC)C