ISDA: 9YBT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CT7

IUPAC Name: 5-(hex-1-yn-1-yl)-3-methylpyridin-2(1H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cccc[nH]1

InChI: InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

InChI Key: UBQKCCHYAOITMY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H15 N O

Molecular weight: 189.254

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-(hex-1-yn-1-yl)-3-methylpyridin-2(1H)-one
OpenEye OEToolkits	3.1.0.0	5-hex-1-ynyl-3-methyl-1~{H}-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC1=CC(C#CCCCC)=CNC1=O
InChI	InChI	1.06	InChI=1S/C12H15NO/c1-3-4-5-6-7-11-8-10(2)12(14)13-9-11/h8-9H,3-5H2,1-2H3,(H,13,14)
InChIKey	InChI	1.06	JUPJUMBPPPTXCI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCC#CC1=CNC(=O)C(=C1)C
SMILES	CACTVS	3.385	CCCCC#CC1=CNC(=O)C(=C1)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCC#CC1=CNC(=O)C(=C1)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCC#CC1=CNC(=O)C(=C1)C