1-icosan-8-yl-2-nitrobenzene

C26H45NO2 — CID 175494481

IUPAC1-icosan-8-yl-2-nitrobenzene
SMILESCCCCCCCCCCCCC(CCCCCCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H45NO2/c1-3-5-7-9-10-11-12-13-15-17-21-24(20-16-14-8-6-4-2)25-22-18-19-23-26(25)27(28)29/h18-19,22-24H,3-17,20-21H2,1-2H3
InChIKeyARLLKGNNKLBIRU-UHFFFAOYSA-N
MW403.65 g/mol
LogP9.35
Rot. Bonds19

About 1-icosan-8-yl-2-nitrobenzene

1-icosan-8-yl-2-nitrobenzene (PubChem CID 175494481) has the molecular formula C26H45NO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is 1-icosan-8-yl-2-nitrobenzene.

Molecular Properties

Compound Name1-icosan-8-yl-2-nitrobenzene
PubChem CID175494481
Molecular FormulaC26H45NO2
Molecular Weight403.65 g/mol
Exact Mass403.35
IUPAC Name1-icosan-8-yl-2-nitrobenzene
SMILESCCCCCCCCCCCCC(CCCCCCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H45NO2/c1-3-5-7-9-10-11-12-13-15-17-21-24(20-16-14-8-6-4-2)25-22-18-19-23-26(25)27(28)29/h18-19,22-24H,3-17,20-21H2,1-2H3
InChIKeyARLLKGNNKLBIRU-UHFFFAOYSA-N
XLogP9.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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1-(2-nitrophenyl)nonan-2-amine
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bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
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1-(2-bromodecyl)-2-nitrobenzene
CID 65428547
2-nitro-N-nonan-2-ylaniline
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2-pentadecan-6-ylphenol
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1-(2-methylheptyl)-2-nitrobenzene
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2-icosan-9-ylbenzoate
CID 23205653
2-(2-amino-3-nitrophenyl)octanoic acid
CID 106987303
2-icosan-9-ylaniline
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Frequently Asked Questions

What is the IUPAC name of 1-icosan-8-yl-2-nitrobenzene?
The IUPAC name of 1-icosan-8-yl-2-nitrobenzene (CID 175494481) is 1-icosan-8-yl-2-nitrobenzene.
What is the SMILES notation for 1-icosan-8-yl-2-nitrobenzene?
The canonical SMILES for 1-icosan-8-yl-2-nitrobenzene is CCCCCCCCCCCCC(CCCCCCC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-icosan-8-yl-2-nitrobenzene?
The InChIKey is ARLLKGNNKLBIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO2/c1-3-5-7-9-10-11-12-13-15-17-21-24(20-16-14-8-6-4-2)25-22-18-19-23-26(25)27(28)29/h18-19,22-24H,3-17,20-21H2,1-2H3.
What are the key properties of 1-icosan-8-yl-2-nitrobenzene?
1-icosan-8-yl-2-nitrobenzene has a molecular weight of 403.65 g/mol, XLogP of 9.35, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-icosan-8-yl-2-nitrobenzene is sourced from PubChem (CID 175494481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).