1,3-bis(4-nitrophenoxy)benzene

C18H12N2O6 — CID 3106068

IUPAC1,3-bis(4-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C18H12N2O6/c21-19(22)13-4-8-15(9-5-13)25-17-2-1-3-18(12-17)26-16-10-6-14(7-11-16)20(23)24/h1-12H
InChIKeyGGQPNVUCTKRSFS-UHFFFAOYSA-N
MW352.30 g/mol
LogP5.09
Rot. Bonds6

About 1,3-bis(4-nitrophenoxy)benzene

1,3-bis(4-nitrophenoxy)benzene (PubChem CID 3106068) has the molecular formula C18H12N2O6 and a molecular weight of 352.30 g/mol. Its IUPAC name is 1,3-bis(4-nitrophenoxy)benzene.

Molecular Properties

Compound Name1,3-bis(4-nitrophenoxy)benzene
PubChem CID3106068
Molecular FormulaC18H12N2O6
Molecular Weight352.30 g/mol
Exact Mass352.07
IUPAC Name1,3-bis(4-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C18H12N2O6/c21-19(22)13-4-8-15(9-5-13)25-17-2-1-3-18(12-17)26-16-10-6-14(7-11-16)20(23)24/h1-12H
InChIKeyGGQPNVUCTKRSFS-UHFFFAOYSA-N
XLogP5.09
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.30
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

Nitroscanate
CID 68547
Benzenamine, 4,4'-[1,3-phenylenebis(oxy)]bis-
CID 17201
1-Nitro-4-phenoxybenzene
CID 12110
1,1'-Oxybis(4-nitrobenzene)
CID 7568
4-(4-Nitrophenoxy)benzenamine
CID 80251
1,3-Bis(4-nitrophenoxy)propane
CID 256293
1,2-Bis(4-nitrophenoxy)ethane
CID 270647
1,6-Bis(4-nitrophenoxy)hexane
CID 233200
1,4-Bis(4-nitrophenoxy)butane
CID 606604
CID 6456511
CID 6456511
4-(3-Methoxyphenoxy)aniline
CID 807086
1-[2-(3-Ethoxyphenoxy)ethoxy]-2-nitrobenzene
CID 2288967

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-nitrophenoxy)benzene?
The IUPAC name of 1,3-bis(4-nitrophenoxy)benzene (CID 3106068) is 1,3-bis(4-nitrophenoxy)benzene.
What is the SMILES notation for 1,3-bis(4-nitrophenoxy)benzene?
The canonical SMILES for 1,3-bis(4-nitrophenoxy)benzene is O=[N+]([O-])c1ccc(Oc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of 1,3-bis(4-nitrophenoxy)benzene?
The InChIKey is GGQPNVUCTKRSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O6/c21-19(22)13-4-8-15(9-5-13)25-17-2-1-3-18(12-17)26-16-10-6-14(7-11-16)20(23)24/h1-12H.
What are the key properties of 1,3-bis(4-nitrophenoxy)benzene?
1,3-bis(4-nitrophenoxy)benzene has a molecular weight of 352.30 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-nitrophenoxy)benzene is sourced from PubChem (CID 3106068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).