ISDA: 8C85

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: U1F

IUPAC Name: (3,5-dimethylphenyl)(4-hydroxy-3-methoxy-5-nitrophenyl)methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)c1ccccc1

InChI: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

InChI Key: RWCCWEUUXYIKHB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H15 N O5

Molecular weight: 301.294

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3,5-dimethylphenyl)(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
OpenEye OEToolkits	3.1.0.0	(3,5-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1cc(cc([N+]([O-])=O)c1O)C(=O)c1cc(C)cc(C)c1
InChI	InChI	1.06	InChI=1S/C16H15NO5/c1-9-4-10(2)6-11(5-9)15(18)12-7-13(17(20)21)16(19)14(8-12)22-3/h4-8,19H,1-3H3
InChIKey	InChI	1.06	ZNENRTUTYQCNAU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2cc(C)cc(C)c2
SMILES	CACTVS	3.385	COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2cc(C)cc(C)c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(cc(c1)C(=O)c2cc(c(c(c2)OC)O)[N+](=O)[O-])C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(cc(c1)C(=O)c2cc(c(c(c2)OC)O)[N+](=O)[O-])C

Chemical Database Mapping

Database	Reference ID
PubChem	169503037