1,3,5-trichloro-2-(4-nitrophenoxy)benzene

C12H6Cl3NO3 — CID 15788

IUPAC1,3,5-trichloro-2-(4-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H
InChIKeyXQNAUQUKWRBODG-UHFFFAOYSA-N
MW318.54 g/mol
LogP5.35
Rot. Bonds3

About 1,3,5-trichloro-2-(4-nitrophenoxy)benzene

1,3,5-trichloro-2-(4-nitrophenoxy)benzene (PubChem CID 15788) has the molecular formula C12H6Cl3NO3 and a molecular weight of 318.54 g/mol. Its IUPAC name is 1,3,5-trichloro-2-(4-nitrophenoxy)benzene.

Molecular Properties

Compound Name1,3,5-trichloro-2-(4-nitrophenoxy)benzene
PubChem CID15788
Molecular FormulaC12H6Cl3NO3
Molecular Weight318.54 g/mol
Exact Mass316.94
IUPAC Name1,3,5-trichloro-2-(4-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H
InChIKeyXQNAUQUKWRBODG-UHFFFAOYSA-N
XLogP5.35
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.54
LogP ≤ 55.35
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 1,3,5-trichloro-2-(4-nitrophenoxy)benzene?
The IUPAC name of 1,3,5-trichloro-2-(4-nitrophenoxy)benzene (CID 15788) is 1,3,5-trichloro-2-(4-nitrophenoxy)benzene.
What is the SMILES notation for 1,3,5-trichloro-2-(4-nitrophenoxy)benzene?
The canonical SMILES for 1,3,5-trichloro-2-(4-nitrophenoxy)benzene is O=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1.
What is the InChIKey of 1,3,5-trichloro-2-(4-nitrophenoxy)benzene?
The InChIKey is XQNAUQUKWRBODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H.
What are the key properties of 1,3,5-trichloro-2-(4-nitrophenoxy)benzene?
1,3,5-trichloro-2-(4-nitrophenoxy)benzene has a molecular weight of 318.54 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trichloro-2-(4-nitrophenoxy)benzene is sourced from PubChem (CID 15788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).