ISDA: 7BJF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TZH

IUPAC Name: 5-methyl-2-nitrophenyl cyclobutanecarboxylate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Oc1ccccc1)C1CCC1

InChI: InChI=1S/C11H12O2/c12-11(9-5-4-6-9)13-10-7-2-1-3-8-10/h1-3,7-9H,4-6H2

InChI Key: QSPUUVAPVKVXFB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H13 N O4

Molecular weight: 235.236

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-methyl-2-nitrophenyl cyclobutanecarboxylate
OpenEye OEToolkits	3.1.0.0	(5-methyl-2-nitro-phenyl) cyclobutanecarboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1ccc(C)cc1OC(=O)C1CCC1
InChI	InChI	1.06	InChI=1S/C12H13NO4/c1-8-5-6-10(13(15)16)11(7-8)17-12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3
InChIKey	InChI	1.06	RHMNGGSZVAEPTQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(c(OC(=O)C2CCC2)c1)[N+]([O-])=O
SMILES	CACTVS	3.385	Cc1ccc(c(OC(=O)C2CCC2)c1)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(c(c1)OC(=O)C2CCC2)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(c(c1)OC(=O)C2CCC2)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	155923728