ISDA: 9GIV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IL4

IUPAC Name: (2E)-2-cyano-3-[(5M)-5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccco2)cc1

InChI: InChI=1S/C10H8O/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-8H

InChI Key: GCXNJAXHHFZVIM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H8 N2 O5

Molecular weight: 284.224

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2E)-2-cyano-3-[(5M)-5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid
OpenEye OEToolkits	3.1.0.0	(~{E})-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC(=O)C(=C/c1ccc(o1)c1ccccc1[N+]([O-])=O)/C#N
InChI	InChI	1.06	InChI=1S/C14H8N2O5/c15-8-9(14(17)18)7-10-5-6-13(21-10)11-3-1-2-4-12(11)16(19)20/h1-7H,(H,17,18)/b9-7+
InChIKey	InChI	1.06	YLPDIFBYWSZEDK-VQHVLOKHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C(=C/c1oc(cc1)c2ccccc2[N+]([O-])=O)/C#N
SMILES	CACTVS	3.385	OC(=O)C(=Cc1oc(cc1)c2ccccc2[N+]([O-])=O)C#N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)c2ccc(o2)/C=C(\C#N)/C(=O)O)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)c2ccc(o2)C=C(C#N)C(=O)O)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	950295