1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene

C16H16N2O5 — CID 89370160

IUPAC1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene
SMILESCC(OC(C)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O5/c1-11(13-3-7-15(8-4-13)17(19)20)23-12(2)14-5-9-16(10-6-14)18(21)22/h3-12H,1-2H3
InChIKeyAFKXBTDUIGFZAK-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.34
Rot. Bonds6

About 1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene

1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene (PubChem CID 89370160) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene
PubChem CID89370160
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene
SMILESCC(OC(C)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O5/c1-11(13-3-7-15(8-4-13)17(19)20)23-12(2)14-5-9-16(10-6-14)18(21)22/h3-12H,1-2H3
InChIKeyAFKXBTDUIGFZAK-UHFFFAOYSA-N
XLogP4.34
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene?
The IUPAC name of 1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene (CID 89370160) is 1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene.
What is the SMILES notation for 1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene?
The canonical SMILES for 1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene is CC(OC(C)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene?
The InChIKey is AFKXBTDUIGFZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-11(13-3-7-15(8-4-13)17(19)20)23-12(2)14-5-9-16(10-6-14)18(21)22/h3-12H,1-2H3.
What are the key properties of 1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene?
1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene has a molecular weight of 316.31 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[1-[1-(4-nitrophenyl)ethoxy]ethyl]benzene is sourced from PubChem (CID 89370160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).