ISDA: 13MS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CUE

IUPAC Name: 3-oxo-3-(piperidin-1-yl)propanenitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCNCC1

InChI: InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2

InChI Key: NQRYJNQNLNOLGT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H12 N2 O

Molecular weight: 152.194

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-oxo-3-(piperidin-1-yl)propanenitrile
OpenEye OEToolkits	3.1.0.0	3-oxidanylidene-3-piperidin-1-yl-propanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(CC#N)N1CCCCC1
InChI	InChI	1.06	InChI=1S/C8H12N2O/c9-5-4-8(11)10-6-2-1-3-7-10/h1-4,6-7H2
InChIKey	InChI	1.06	ANLQHFYDQPMDJY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(CC#N)N1CCCCC1
SMILES	CACTVS	3.385	O=C(CC#N)N1CCCCC1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1CCN(CC1)C(=O)CC#N
SMILES	OpenEye OEToolkits	3.1.0.0	C1CCN(CC1)C(=O)CC#N

Chemical Database Mapping