2-Nitrophenyl P-tolyl ether

C13H11NO3 — CID 3377310

IUPAC1-(4-methylphenoxy)-2-nitrobenzene
SMILESCC1=CC=C(C=C1)OC2=CC=CC=C2[N+](=O)[O-]
InChIInChI=1S/C13H11NO3/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3
InChIKeyOSDQXPIRKIRPDH-UHFFFAOYSA-N
MW229.23 g/mol
LogP3.70
Rot. Bonds2

About 2-Nitrophenyl P-tolyl ether

2-Nitrophenyl P-tolyl ether (PubChem CID 3377310) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-(4-methylphenoxy)-2-nitrobenzene.

Molecular Properties

Compound Name2-Nitrophenyl P-tolyl ether
PubChem CID3377310
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name1-(4-methylphenoxy)-2-nitrobenzene
SMILESCC1=CC=C(C=C1)OC2=CC=CC=C2[N+](=O)[O-]
InChIInChI=1S/C13H11NO3/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3
InChIKeyOSDQXPIRKIRPDH-UHFFFAOYSA-N
XLogP3.70
TPSA55.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity256

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-Nitrophenyl P-tolyl ether?
The IUPAC name of 2-Nitrophenyl P-tolyl ether (CID 3377310) is 1-(4-methylphenoxy)-2-nitrobenzene.
What is the SMILES notation for 2-Nitrophenyl P-tolyl ether?
The canonical SMILES for 2-Nitrophenyl P-tolyl ether is CC1=CC=C(C=C1)OC2=CC=CC=C2[N+](=O)[O-].
What is the InChIKey of 2-Nitrophenyl P-tolyl ether?
The InChIKey is OSDQXPIRKIRPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3.
What are the key properties of 2-Nitrophenyl P-tolyl ether?
2-Nitrophenyl P-tolyl ether has a molecular weight of 229.23 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Nitrophenyl P-tolyl ether is sourced from PubChem (CID 3377310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).