ISDA: 31RQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KBD

IUPAC Name: 2-(3,4-dihydro-2~{H}-pyrrol-5-ylamino)phenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(NC2=NCCC2)cc1

InChI: InChI=1S/C10H12N2/c1-2-5-9(6-3-1)12-10-7-4-8-11-10/h1-3,5-6H,4,7-8H2,(H,11,12)

InChI Key: ZTRARGHXCLHSIQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H12 N2 O

Molecular weight: 176.215

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(3,4-dihydro-2~{H}-pyrrol-5-ylamino)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H12N2O/c13-9-5-2-1-4-8(9)12-10-6-3-7-11-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)
InChIKey	InChI	1.06	VQFLIZISLCBKQV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccccc1NC2=NCCC2
SMILES	CACTVS	3.385	Oc1ccccc1NC2=NCCC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)NC2=NCCC2)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)NC2=NCCC2)O