ISDA: 9OCM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CAU

IUPAC Name: (E)-5-(3-(4-nitrophenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NC(=O)C(=C/C=C\c2ccccc2)C(=O)N1

InChI: InChI=1S/C13H10N2O3/c16-11-10(12(17)15-13(18)14-11)8-4-7-9-5-2-1-3-6-9/h1-8H,(H2,14,15,16,17,18)/b7-4-

InChI Key: CRQHPZFBGAKYRX-DAXSKMNVSA-N

Physiochemical Descriptor:

Formula: C13 H9 N3 O5

Molecular weight: 287.228

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-[(2Z)-3-(4-nitrophenyl)prop-2-en-1-ylidene]-1,3-diazinane-2,4,6-trione
OpenEye OEToolkits	3.1.0.0	5-[(~{Z})-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC(=O)NC(=O)\C1=C\C=C/c1ccc(cc1)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C13H9N3O5/c17-11-10(12(18)15-13(19)14-11)3-1-2-8-4-6-9(7-5-8)16(20)21/h1-7H,(H2,14,15,17,18,19)/b2-1-
InChIKey	InChI	1.06	MLXVJXPSNYDYIR-UPHRSURJSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1ccc(\C=C/C=C2C(=O)NC(=O)NC2=O)cc1
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(C=CC=C2C(=O)NC(=O)NC2=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1/C=C\C=C2C(=O)NC(=O)NC2=O)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C=CC=C2C(=O)NC(=O)NC2=O)[N+](=O)[O-]