1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene

C28H40N2O5 — CID 174874233

IUPAC1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene
SMILESCCC(CCCCCOCCCCCC(CC)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H40N2O5/c1-3-23(25-17-9-11-19-27(25)29(31)32)15-7-5-13-21-35-22-14-6-8-16-24(4-2)26-18-10-12-20-28(26)30(33)34/h9-12,17-20,23-24H,3-8,13-16,21-22H2,1-2H3
InChIKeyHPQRMKAKERMNMN-UHFFFAOYSA-N
MW484.64 g/mol
LogP8.33
Rot. Bonds18

About 1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene

1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene (PubChem CID 174874233) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene.

Molecular Properties

Compound Name1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene
PubChem CID174874233
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Name1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene
SMILESCCC(CCCCCOCCCCCC(CC)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H40N2O5/c1-3-23(25-17-9-11-19-27(25)29(31)32)15-7-5-13-21-35-22-14-6-8-16-24(4-2)26-18-10-12-20-28(26)30(33)34/h9-12,17-20,23-24H,3-8,13-16,21-22H2,1-2H3
InChIKeyHPQRMKAKERMNMN-UHFFFAOYSA-N
XLogP8.33
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 58.33
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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Related Compounds

1-icosan-8-yl-2-nitrobenzene
CID 175494481
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
2-nitro-6-pentan-3-ylphenol
CID 528951
3-butoxy-3-(2-nitrophenyl)propan-1-ol
CID 67900495
1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate
CID 130286400
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635
bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
CID 87546661
(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine
CID 103739059
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
CID 171191620

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene?
The IUPAC name of 1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene (CID 174874233) is 1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene.
What is the SMILES notation for 1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene?
The canonical SMILES for 1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene is CCC(CCCCCOCCCCCC(CC)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene?
The InChIKey is HPQRMKAKERMNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-3-23(25-17-9-11-19-27(25)29(31)32)15-7-5-13-21-35-22-14-6-8-16-24(4-2)26-18-10-12-20-28(26)30(33)34/h9-12,17-20,23-24H,3-8,13-16,21-22H2,1-2H3.
What are the key properties of 1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene?
1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene has a molecular weight of 484.64 g/mol, XLogP of 8.33, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene is sourced from PubChem (CID 174874233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).