ISDA: 7R02

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: I62

IUPAC Name: N-[(2E)-3-(diethylamino)prop-2-en-1-yl]-4-methyl-3-nitrobenzamide

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: C15 H21 N3 O3

Molecular weight: 291.346

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(2E)-3-(diethylamino)prop-2-en-1-yl]-4-methyl-3-nitrobenzamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1ccc(cc1[N+](=O)[O-])C(=O)NC/C=C/N(CC)CC
InChI	InChI	1.06	InChI=1S/C15H21N3O3/c1-4-17(5-2)10-6-9-16-15(19)13-8-7-12(3)14(11-13)18(20)21/h6-8,10-11H,4-5,9H2,1-3H3,(H,16,19)/b10-6+
InChIKey	InChI	1.06	RDASDYGAXZYGDQ-UXBLZVDNSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)/C=C/CNC(=O)c1ccc(C)c(c1)[N+]([O-])=O
SMILES	CACTVS	3.385	CCN(CC)C=CCNC(=O)c1ccc(C)c(c1)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCN(CC)/C=C/CNC(=O)c1ccc(c(c1)[N+](=O)[O-])C
SMILES	OpenEye OEToolkits	3.1.0.0	CCN(CC)C=CCNC(=O)c1ccc(c(c1)[N+](=O)[O-])C

Chemical Database Mapping

Database	Reference ID
PubChem	163321801