ISDA: 4JIQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 1L5

IUPAC Name: [(1E)-1-nitroprop-1-en-2-yl]benzene

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 O2

Molecular weight: 163.173

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(1E)-1-nitroprop-1-en-2-yl]benzene
OpenEye OEToolkits	3.1.0.0	[(~{E})-1-nitroprop-1-en-2-yl]benzene

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	C\C(=C/[N+]([O-])=O)c1ccccc1
InChI	InChI	1.06	InChI=1S/C9H9NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3/b8-7+
InChIKey	InChI	1.06	KFNFMBKUWFTFAE-BQYQJAHWSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=C/[N+]([O-])=O)\c1ccccc1
SMILES	CACTVS	3.385	CC(=C[N+]([O-])=O)c1ccccc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C/C(=C\[N+](=O)[O-])/c1ccccc1
SMILES	OpenEye OEToolkits	3.1.0.0	CC(=C[N+](=O)[O-])c1ccccc1

Chemical Database Mapping