ISDA: 7BJW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TZW

IUPAC Name: 3-(4-hydroxypiperidin-1-yl)-4-nitrobenzaldehyde

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N2CCCCC2)cc1

InChI: InChI=1S/C11H15N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8H,2,5-6,9-10H2

InChI Key: LLSKXGRDUPMXLC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H14 N2 O4

Molecular weight: 250.251

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-(4-hydroxypiperidin-1-yl)-4-nitrobenzaldehyde
OpenEye OEToolkits	3.1.0.0	4-nitro-3-(4-oxidanylpiperidin-1-yl)benzaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1ccc(C=O)cc1N1CCC(O)CC1
InChI	InChI	1.06	InChI=1S/C12H14N2O4/c15-8-9-1-2-11(14(17)18)12(7-9)13-5-3-10(16)4-6-13/h1-2,7-8,10,16H,3-6H2
InChIKey	InChI	1.06	MKCPAHAEDUQJJN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1CCN(CC1)c2cc(C=O)ccc2[N+]([O-])=O
SMILES	CACTVS	3.385	OC1CCN(CC1)c2cc(C=O)ccc2[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C=O)N2CCC(CC2)O)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C=O)N2CCC(CC2)O)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	155923729
SureChEMBL	SCHEMBL23884828