1-tert-butyl-2-(4-nitrophenoxy)benzene

C16H17NO3 — CID 11346292

IUPAC1-tert-butyl-2-(4-nitrophenoxy)benzene
SMILESCC(C)(C)c1ccccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO3/c1-16(2,3)14-6-4-5-7-15(14)20-13-10-8-12(9-11-13)17(18)19/h4-11H,1-3H3
InChIKeyXEOHTBQQXVHIJT-UHFFFAOYSA-N
MW271.32 g/mol
LogP4.68
Rot. Bonds3

About 1-tert-butyl-2-(4-nitrophenoxy)benzene

1-tert-butyl-2-(4-nitrophenoxy)benzene (PubChem CID 11346292) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-tert-butyl-2-(4-nitrophenoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-2-(4-nitrophenoxy)benzene
PubChem CID11346292
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-tert-butyl-2-(4-nitrophenoxy)benzene
SMILESCC(C)(C)c1ccccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO3/c1-16(2,3)14-6-4-5-7-15(14)20-13-10-8-12(9-11-13)17(18)19/h4-11H,1-3H3
InChIKeyXEOHTBQQXVHIJT-UHFFFAOYSA-N
XLogP4.68
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 54.68
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-tert-butyl-2-(4-nitrophenoxy)benzene?
The IUPAC name of 1-tert-butyl-2-(4-nitrophenoxy)benzene (CID 11346292) is 1-tert-butyl-2-(4-nitrophenoxy)benzene.
What is the SMILES notation for 1-tert-butyl-2-(4-nitrophenoxy)benzene?
The canonical SMILES for 1-tert-butyl-2-(4-nitrophenoxy)benzene is CC(C)(C)c1ccccc1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-tert-butyl-2-(4-nitrophenoxy)benzene?
The InChIKey is XEOHTBQQXVHIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-16(2,3)14-6-4-5-7-15(14)20-13-10-8-12(9-11-13)17(18)19/h4-11H,1-3H3.
What are the key properties of 1-tert-butyl-2-(4-nitrophenoxy)benzene?
1-tert-butyl-2-(4-nitrophenoxy)benzene has a molecular weight of 271.32 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(4-nitrophenoxy)benzene is sourced from PubChem (CID 11346292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).