ISDA: 4ABW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 42M

IUPAC Name: [4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccccc2)cc1

InChI: InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

InChI Key: USIUVYZYUHIAEV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H12 N2 O7

Molecular weight: 320.254

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanol
OpenEye OEToolkits	3.1.0.0	[4-(2,4-dinitrophenoxy)-3-methoxy-phenyl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1cc(ccc1Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)CO
InChI	InChI	1.06	InChI=1S/C14H12N2O7/c1-22-14-6-9(8-17)2-4-13(14)23-12-5-3-10(15(18)19)7-11(12)16(20)21/h2-7,17H,8H2,1H3
InChIKey	InChI	1.06	ZZPOHWJBICSULQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(CO)ccc1Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O
SMILES	CACTVS	3.385	COc1cc(CO)ccc1Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cc(ccc1Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])CO
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cc(ccc1Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])CO

Chemical Database Mapping