ISDA: 9ID5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I14

IUPAC Name: 6-chloranyl-3~{H}-1,3-benzoxazol-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c2ccccc2o1

InChI: InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

InChI Key: ASSKVPFEZFQQNQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H4 Cl N O2

Molecular weight: 169.565

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-chloranyl-3~{H}-1,3-benzoxazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKey	InChI	1.06	MATCZHXABVLZIE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2NC(=O)Oc2c1
SMILES	CACTVS	3.385	Clc1ccc2NC(=O)Oc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)OC(=O)N2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)OC(=O)N2

Chemical Database Mapping