ISDA: 30QW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J7A

IUPAC Name: 2,4-diisocyanato-1-methyl-benzene

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: C9 H6 N2 O2

Molecular weight: 174.156

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,4-diisocyanato-1-methyl-benzene

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
InChIKey	InChI	1.06	DVKJHBMWWAPEIU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1N=C=O)N=C=O
SMILES	CACTVS	3.385	Cc1ccc(cc1N=C=O)N=C=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1N=C=O)N=C=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1N=C=O)N=C=O