1-(4-methoxyphenyl)-3-nitrobenzene

C13H11NO3 — CID 11138924

IUPAC1-(4-methoxyphenyl)-3-nitrobenzene
SMILESCOc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11NO3/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3
InChIKeyQSDQMICORAGYCY-UHFFFAOYSA-N
MW229.23 g/mol
LogP3.27
Rot. Bonds3

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

1-(4-methoxyphenyl)-3-nitrobenzene (PubChem CID 11138924) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-nitrobenzene
PubChem CID11138924
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name1-(4-methoxyphenyl)-3-nitrobenzene
SMILESCOc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11NO3/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3
InChIKeyQSDQMICORAGYCY-UHFFFAOYSA-N
XLogP3.27
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 53.27
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-methoxyphenyl)-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

CID 79330
CID 79330
CID 67058
CID 67058
CID 17123
CID 17123
CID 2759564
CID 2759564
CID 84250
CID 84250
CID 745105
CID 745105
CID 5802007
CID 5802007
CID 69562
CID 69562
CID 70842
CID 70842
CID 96748
CID 96748
CID 99674
CID 99674
CID 735105
CID 735105

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-nitrobenzene?
The IUPAC name of 1-(4-methoxyphenyl)-3-nitrobenzene (CID 11138924) is 1-(4-methoxyphenyl)-3-nitrobenzene.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-nitrobenzene?
The canonical SMILES for 1-(4-methoxyphenyl)-3-nitrobenzene is COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-nitrobenzene?
The InChIKey is QSDQMICORAGYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-3-nitrobenzene?
1-(4-methoxyphenyl)-3-nitrobenzene has a molecular weight of 229.23 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-nitrobenzene is sourced from PubChem (CID 11138924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).