ISDA: 6CH5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: F0M

IUPAC Name: 2-methoxy-4-nitrophenol

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 N O4

Molecular weight: 169.135

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-methoxy-4-nitrophenol
OpenEye OEToolkits	3.1.0.0	2-methoxy-4-nitro-phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1ccc(cc1OC)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3
InChIKey	InChI	1.06	IZLVFLOBTPURLP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccc1O)[N+]([O-])=O
SMILES	CACTVS	3.385	COc1cc(ccc1O)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cc(ccc1O)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cc(ccc1O)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	76738
ChEBI	81050
ZINC	ZINC000036072255
SureChEMBL	SCHEMBL221924