ISDA: 6CO5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: F81

IUPAC Name: 2-bromo-6-methoxyphenol

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: C7 H7 Br O2

Molecular weight: 203.033

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-bromo-6-methoxyphenol
OpenEye OEToolkits	2.0.6	2-bromanyl-6-methoxy-phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(cccc1OC)Br)O
InChI	InChI	1.03	InChI=1S/C7H7BrO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3
InChIKey	InChI	1.03	WEUFQISIJPSTBM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(Br)c1O
SMILES	CACTVS	3.385	COc1cccc(Br)c1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cccc(c1O)Br
SMILES	OpenEye OEToolkits	2.0.6	COc1cccc(c1O)Br

Chemical Database Mapping

Database	Reference ID
PubChem	11019958
ZINC	ZINC000012359068
SureChEMBL	SCHEMBL1927956