1-(4-methylphenoxy)-3-nitrobenzene

C13H11NO3 — CID 11128078

IUPAC1-(4-methylphenoxy)-3-nitrobenzene
SMILESCc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11NO3/c1-10-5-7-12(8-6-10)17-13-4-2-3-11(9-13)14(15)16/h2-9H,1H3
InChIKeyQSTCYUQDOFEZLP-UHFFFAOYSA-N
MW229.24 g/mol
LogP3.70
Rot. Bonds3

About 1-(4-methylphenoxy)-3-nitrobenzene

1-(4-methylphenoxy)-3-nitrobenzene (PubChem CID 11128078) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-(4-methylphenoxy)-3-nitrobenzene.

Molecular Properties

Compound Name1-(4-methylphenoxy)-3-nitrobenzene
PubChem CID11128078
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name1-(4-methylphenoxy)-3-nitrobenzene
SMILESCc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11NO3/c1-10-5-7-12(8-6-10)17-13-4-2-3-11(9-13)14(15)16/h2-9H,1H3
InChIKeyQSTCYUQDOFEZLP-UHFFFAOYSA-N
XLogP3.70
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-methylphenoxy)-3-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

p-Nitrophenyl o-tolyl ether
CID 17123
3-Benzyloxyaniline
CID 92892
3-Nitroanisole
CID 11140
4-Methoxy-2-nitrobenzonitrile
CID 288665
4-Benzyloxy-2-nitroaniline
CID 261497
Benzene, 2-methoxy-1-methyl-4-nitro-
CID 83159
trans-4'-Methoxy-4-nitrostilbene
CID 745105
Benzenamine, 3-(4-nitrophenoxy)-
CID 211166
3-Nitrophenetole
CID 69308
p-(Benzyloxy)nitrobenzene
CID 70842
4-Nitrobenzyl phenyl ether
CID 99674
1-(2-Bromoethoxy)-3-nitrobenzene
CID 269626

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenoxy)-3-nitrobenzene?
The IUPAC name of 1-(4-methylphenoxy)-3-nitrobenzene (CID 11128078) is 1-(4-methylphenoxy)-3-nitrobenzene.
What is the SMILES notation for 1-(4-methylphenoxy)-3-nitrobenzene?
The canonical SMILES for 1-(4-methylphenoxy)-3-nitrobenzene is Cc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-methylphenoxy)-3-nitrobenzene?
The InChIKey is QSTCYUQDOFEZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-10-5-7-12(8-6-10)17-13-4-2-3-11(9-13)14(15)16/h2-9H,1H3.
What are the key properties of 1-(4-methylphenoxy)-3-nitrobenzene?
1-(4-methylphenoxy)-3-nitrobenzene has a molecular weight of 229.24 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenoxy)-3-nitrobenzene is sourced from PubChem (CID 11128078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).