ISDA: 7A1Y

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QWH

IUPAC Name: ~{N}-(3-bromanyl-2,6-dimethyl-pyridin-4-yl)propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccncc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H13 Br N2 O

Molecular weight: 257.127

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(3-bromanyl-2,6-dimethyl-pyridin-4-yl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C10H13BrN2O/c1-4-9(14)13-8-5-6(2)12-7(3)10(8)11/h5H,4H2,1-3H3,(H,12,13,14)
InChIKey	InChI	1.03	DVHOKCVJBHJLOQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1cc(C)nc(C)c1Br
SMILES	CACTVS	3.385	CCC(=O)Nc1cc(C)nc(C)c1Br
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1cc(nc(c1Br)C)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1cc(nc(c1Br)C)C

Chemical Database Mapping

Database	Reference ID
PubChem	156613442