1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene

C28H40N2O5 — CID 11627212

IUPAC1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene
SMILESO=[N+]([O-])c1ccccc1CCCCCCCCOCCCCCCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H40N2O5/c31-29(32)27-21-13-11-19-25(27)17-9-5-1-3-7-15-23-35-24-16-8-4-2-6-10-18-26-20-12-14-22-28(26)30(33)34/h11-14,19-22H,1-10,15-18,23-24H2
InChIKeyRYXYDEUDCVFFII-UHFFFAOYSA-N
MW484.64 g/mol
LogP7.99
Rot. Bonds20

About 1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene

1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene (PubChem CID 11627212) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene.

Molecular Properties

Compound Name1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene
PubChem CID11627212
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Name1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene
SMILESO=[N+]([O-])c1ccccc1CCCCCCCCOCCCCCCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H40N2O5/c31-29(32)27-21-13-11-19-25(27)17-9-5-1-3-7-15-23-35-24-16-8-4-2-6-10-18-26-20-12-14-22-28(26)30(33)34/h11-14,19-22H,1-10,15-18,23-24H2
InChIKeyRYXYDEUDCVFFII-UHFFFAOYSA-N
XLogP7.99
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene?
The IUPAC name of 1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene (CID 11627212) is 1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene.
What is the SMILES notation for 1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene?
The canonical SMILES for 1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene is O=[N+]([O-])c1ccccc1CCCCCCCCOCCCCCCCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene?
The InChIKey is RYXYDEUDCVFFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5/c31-29(32)27-21-13-11-19-25(27)17-9-5-1-3-7-15-23-35-24-16-8-4-2-6-10-18-26-20-12-14-22-28(26)30(33)34/h11-14,19-22H,1-10,15-18,23-24H2.
What are the key properties of 1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene?
1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene has a molecular weight of 484.64 g/mol, XLogP of 7.99, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[8-[8-(2-nitrophenyl)octoxy]octyl]benzene is sourced from PubChem (CID 11627212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).