ISDA: 9TAU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JUV

IUPAC Name: 3-but-3-enoxy-1~{H}-quinolin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccc2ccccc2[nH]1

InChI: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)

InChI Key: LISFMEBWQUVKPJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H13 N O2

Molecular weight: 215.248

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-but-3-enoxy-1~{H}-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H13NO2/c1-2-3-8-16-12-9-10-6-4-5-7-11(10)14-13(12)15/h2,4-7,9H,1,3,8H2,(H,14,15)
InChIKey	InChI	1.06	UXVYMABGLCMKCH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C=CCCOC1=Cc2ccccc2NC1=O
SMILES	CACTVS	3.385	C=CCCOC1=Cc2ccccc2NC1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C=CCCOC1=Cc2ccccc2NC1=O
SMILES	OpenEye OEToolkits	2.0.7	C=CCCOC1=Cc2ccccc2NC1=O

Chemical Database Mapping

Database	Reference ID
PubChem	102494523