1-(4-methoxyphenyl)-4-nitrobenzene

C13H11NO3 — CID 11128079

IUPAC1-(4-methoxyphenyl)-4-nitrobenzene
SMILESCOc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H11NO3/c1-17-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(15)16/h2-9H,1H3
InChIKeyAUIINENVMPWGQF-UHFFFAOYSA-N
MW229.23 g/mol
LogP3.27
Rot. Bonds3

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

1-(4-methoxyphenyl)-4-nitrobenzene (PubChem CID 11128079) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-nitrobenzene
PubChem CID11128079
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name1-(4-methoxyphenyl)-4-nitrobenzene
SMILESCOc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H11NO3/c1-17-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(15)16/h2-9H,1H3
InChIKeyAUIINENVMPWGQF-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-nitrobenzene?
The IUPAC name of 1-(4-methoxyphenyl)-4-nitrobenzene (CID 11128079) is 1-(4-methoxyphenyl)-4-nitrobenzene.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-nitrobenzene?
The canonical SMILES for 1-(4-methoxyphenyl)-4-nitrobenzene is COc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-nitrobenzene?
The InChIKey is AUIINENVMPWGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-17-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(15)16/h2-9H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-nitrobenzene?
1-(4-methoxyphenyl)-4-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)-4-nitrobenzene is sourced from PubChem (CID 11128079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).