ISDA: 13TD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 36R

IUPAC Name: 5-chloro-1,3-benzoxazol-2-amine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2ocnc2c1

InChI: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

InChI Key: BCMCBBGGLRIHSE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H5 Cl N2 O

Molecular weight: 168.580

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-chloro-1,3-benzoxazol-2-amine
OpenEye OEToolkits	1.7.6	5-chloranyl-1,3-benzoxazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc2nc(oc2cc1)N
InChI	InChI	1.03	InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
InChIKey	InChI	1.03	YGCODSQDUUUKIV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1oc2ccc(Cl)cc2n1
SMILES	CACTVS	3.385	Nc1oc2ccc(Cl)cc2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc2c(cc1Cl)nc(o2)N
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1Cl)nc(o2)N

Chemical Database Mapping