ISDA: 3FU7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KIA

IUPAC Name: 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=CC(=O)C=C1

InChI: InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

InChI Key: AZQWKYJCGOJGHM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H8 O4

Molecular weight: 168.147

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits	1.5.0	2,6-dimethoxycyclohexa-2,5-diene-1,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(OC)=CC(=O)C=C1OC
SMILES_CANONICAL	CACTVS	3.341	COC1=CC(=O)C=C(OC)C1=O
SMILES	CACTVS	3.341	COC1=CC(=O)C=C(OC)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COC1=CC(=O)C=C(C1=O)OC
SMILES	OpenEye OEToolkits	1.5.0	COC1=CC(=O)C=C(C1=O)OC
InChI	InChI	1.03	InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
InChIKey	InChI	1.03	OLBNOBQOQZRLMP-UHFFFAOYSA-N

Chemical Database Mapping