ISDA: 1M2P

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HNA

IUPAC Name: 1,8-DI-HYDROXY-4-NITRO-ANTHRAQUINONE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1c2ccccc2C(=O)c2ccccc21

InChI: InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H

InChI Key: RZVHIXYEVGDQDX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H7 N O6

Molecular weight: 285.208

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	4,5-dihydroxy-1-nitroanthracene-9,10-dione
OpenEye OEToolkits	1.5.0	4,5-dihydroxy-1-nitro-anthracene-9,10-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c3ccc(O)c2C(=O)c1c(cccc1O)C(=O)c23
SMILES_CANONICAL	CACTVS	3.341	Oc1cccc2C(=O)c3c(ccc(O)c3C(=O)c12)[N+]([O-])=O
SMILES	CACTVS	3.341	Oc1cccc2C(=O)c3c(ccc(O)c3C(=O)c12)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(c(c1)O)C(=O)c3c(ccc(c3C2=O)[N+](=O)[O-])O
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(c(c1)O)C(=O)c3c(ccc(c3C2=O)[N+](=O)[O-])O
InChI	InChI	1.03	InChI=1S/C14H7NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H
InChIKey	InChI	1.03	RIYCICFDXLNQPV-UHFFFAOYSA-N

Chemical Database Mapping