ISDA: 6ONZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MYJ

IUPAC Name: 2-methyl-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 O3

Molecular weight: 153.135

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-methyl-4-nitrophenol
OpenEye OEToolkits	2.0.7	2-methyl-4-nitro-phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1c(O)ccc(c1)N(=O)=O
InChI	InChI	1.03	InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3
InChIKey	InChI	1.03	KDQPMQNHVQVVMR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(ccc1O)[N](=O)=O
SMILES	CACTVS	3.385	Cc1cc(ccc1O)[N](=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1O)N(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1O)N(=O)=O

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL107610
PubChem	7442
SureChEMBL	61129