1,3-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene

C13H6F3N3O7 — CID 4517006

IUPAC1,3-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H6F3N3O7/c14-13(15,16)7-5-10(18(22)23)12(11(6-7)19(24)25)26-9-3-1-8(2-4-9)17(20)21/h1-6H
InChIKeyMJAYOPJXLSWVOT-UHFFFAOYSA-N
MW373.20 g/mol
LogP4.22
Rot. Bonds5

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

1,3-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene (PubChem CID 4517006) has the molecular formula C13H6F3N3O7 and a molecular weight of 373.20 g/mol. Its IUPAC name is 1,3-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene
PubChem CID4517006
Molecular FormulaC13H6F3N3O7
Molecular Weight373.20 g/mol
Exact Mass373.02
IUPAC Name1,3-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H6F3N3O7/c14-13(15,16)7-5-10(18(22)23)12(11(6-7)19(24)25)26-9-3-1-8(2-4-9)17(20)21/h1-6H
InChIKeyMJAYOPJXLSWVOT-UHFFFAOYSA-N
XLogP4.22
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene?
The IUPAC name of 1,3-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene (CID 4517006) is 1,3-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1,3-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene?
The InChIKey is MJAYOPJXLSWVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O7/c14-13(15,16)7-5-10(18(22)23)12(11(6-7)19(24)25)26-9-3-1-8(2-4-9)17(20)21/h1-6H.
What are the key properties of 1,3-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene?
1,3-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene has a molecular weight of 373.20 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitro-2-(4-nitrophenoxy)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 4517006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).