ISDA: 5IPA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 6C8

IUPAC Name: (2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(/C=C/c1ccoc1)N1CCCC1

InChI: InChI=1S/C11H13NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h3-5,8-9H,1-2,6-7H2/b4-3+

InChI Key: GAMDFDCJGGCXFH-ONEGZZNKSA-N

Physiochemical Descriptor:

Formula: C11 H13 N O2

Molecular weight: 191.226

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
OpenEye OEToolkits	2.0.4	(~{E})-3-(furan-3-yl)-1-pyrrolidin-1-yl-prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(\C=C\c1cocc1)N2CCCC2
InChI	InChI	1.03	InChI=1S/C11H13NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h3-5,8-9H,1-2,6-7H2/b4-3+
InChIKey	InChI	1.03	GAMDFDCJGGCXFH-ONEGZZNKSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(\C=C\c1cocc1)N2CCCC2
SMILES	CACTVS	3.385	O=C(C=Cc1cocc1)N2CCCC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cocc1/C=C/C(=O)N2CCCC2
SMILES	OpenEye OEToolkits	2.0.4	c1cocc1C=CC(=O)N2CCCC2

Chemical Database Mapping

Database	Reference ID
PubChem	124222719