ISDA: 6SSZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JV1

IUPAC Name: (~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1

InChI: InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2/b8-6+

InChI Key: ATKADZVINWFQOE-SOFGYWHQSA-N

Physiochemical Descriptor:

Formula: C16 H11 N O5

Molecular weight: 297.262

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H11NO5/c18-14(12-2-1-3-13(9-12)17(19)20)6-4-11-5-7-15-16(8-11)22-10-21-15/h1-9H,10H2/b6-4+
InChIKey	InChI	1.03	MALGARLLWBWYQV-GQCTYLIASA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1cccc(c1)C(=O)\C=C\c2ccc3OCOc3c2
SMILES	CACTVS	3.385	[O-][N+](=O)c1cccc(c1)C(=O)C=Cc2ccc3OCOc3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)[N+](=O)[O-])C(=O)/C=C/c2ccc3c(c2)OCO3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)[N+](=O)[O-])C(=O)C=Cc2ccc3c(c2)OCO3

Chemical Database Mapping