ISDA: 9FD9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IB9

IUPAC Name: (2E)-3-(4-nitrophenyl)prop-2-en-1-ol

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: C9 H9 N O3

Molecular weight: 179.173

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2E)-3-(4-nitrophenyl)prop-2-en-1-ol
OpenEye OEToolkits	3.1.0.0	(~{E})-3-(4-nitrophenyl)prop-2-en-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[N+]([O-])c1ccc(/C=C/CO)cc1
InChI	InChI	1.06	InChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6,11H,7H2/b2-1+
InChIKey	InChI	1.06	LGXXEDSIJZHDBN-OWOJBTEDSA-N
SMILES_CANONICAL	CACTVS	3.385	OC/C=C/c1ccc(cc1)[N+]([O-])=O
SMILES	CACTVS	3.385	OCC=Cc1ccc(cc1)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1/C=C/CO)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C=CCO)[N+](=O)[O-]

Chemical Database Mapping